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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:17 UTC

Update Date

2021-09-14 15:02:27 UTC

HMDB ID

HMDB0061040

Secondary Accession Numbers

HMDB61040

Metabolite Identification

Common Name

hydroxynefazodone

Description

hydroxynefazodone is a metabolite of nefazodone. Nefazodone (Serzone, Nefadar) is an antidepressant marketed by Bristol-Myers Squibb. Its sale was discontinued in 2003 in some countries due to the rare incidence of hepatotoxicity (liver damage), which could lead to the need for a liver transplant, or even death. The incidence of severe liver damage is approximately 1 in every 250,000 to 300,000 patient-years. On June 14, 2004, Bristol-Myers Squibb discontinued the sale of Serzone in the United States and Canada. (Wikipedia )

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07091309142D          

 34 37  0  0  0  0            999 V2000
   -2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0333   -1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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  9  3  1  0  0  0  0
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 33 25  2  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0061040
     RDKit          3D
hydroxynefazodone
 66 69  0  0  0  0  0  0  0  0999 V2000
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   -3.6173    1.3274    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731    0.7213    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.1106   -0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    0.7413   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    1.1532   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4408    0.7444   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9961   -0.4743    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6809   -0.0723    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.8562   -1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    1.2631   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.8256   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.2427   -1.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6375   -0.7808    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.5827    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2621    1.4078   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25  4  1  0
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M  END


  Mrv0541 07091309142D          

 34 37  0  0  0  0            999 V2000
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   -2.7913   -5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0061040

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3

> <INCHI_KEY>
VKGQYGXMUUBRBD-UHFFFAOYSA-N

> <FORMULA>
C25H32ClN5O3

> <MOLECULAR_WEIGHT>
486.006

> <EXACT_MASS>
485.219367622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.72980004904896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-(1-hydroxyethyl)-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.703948243666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.009493770907504

> <JCHEM_PKA_STRONGEST_BASIC>
7.0880443225323715

> <JCHEM_POLAR_SURFACE_AREA>
71.85

> <JCHEM_REFRACTIVITY>
133.9452

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-(1-hydroxyethyl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061040
     RDKit          3D
hydroxynefazodone
 66 69  0  0  0  0  0  0  0  0999 V2000
    3.6747   -3.6273    2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -2.2405    3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -1.4034    3.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -1.7234    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -1.8009    1.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.2624    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.1609   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.1272   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    0.1223   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.2462   -1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    1.3274    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731    0.7213    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.1106   -0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    0.7413   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    1.1532   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4408    0.7444   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8987   -0.0586   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961   -0.4743    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5156   -1.5138    1.6583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809   -0.0723    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.8562   -1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    1.2631   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.8256   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.2427   -1.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -1.1053    0.7730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -0.7808    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.5827    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    0.8821    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    1.0455    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.9582   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    1.1370   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621    1.4078   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109    1.4964   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    1.3254    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -4.4262    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -3.7498    3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -3.7848    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.4074    3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -1.1241    4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -2.0565   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -1.2349   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    0.9605   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1430    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0013   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.8454   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    2.3923    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    0.7389    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -0.3731    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    1.1295    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069    1.7891   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1492    1.0739   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9309   -0.3852   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -0.3972    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    2.9446   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224    1.7270   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    0.2216   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.8095   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -0.8932   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.5827    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.3723    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    0.7892    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    0.7695   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    1.0564   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0350    1.5419   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380    1.7117   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7230    1.3953    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25  4  1  0
 34 29  1  0
 22 10  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -4.087  -5.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.210 -10.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.305  -9.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.742 -10.443   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.533   6.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.469   2.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.533   8.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.932  -7.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.368  -9.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.469   3.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.136   6.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.802   6.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.811  -3.731   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.184  -5.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.135   8.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.460  -3.731   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.199   9.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.135   6.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.463  -7.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.366  -2.485   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       0.199  10.665   0.000  0.00  0.00          Cl+0
HETATM   27  N   UNK     0      -3.890  -1.020   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -5.136   4.505   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -2.468   6.045   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -5.906  -2.485   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -5.136  -0.115   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -1.929  -3.570   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.846  -0.544   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.090  -6.383   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7    8                                                       
CONECT    6   11   12                                                       
CONECT    7    5   21                                                       
CONECT    8    5   22                                                       
CONECT    9    3   23                                                       
CONECT   10    4   23                                                       
CONECT   11    6   28                                                       
CONECT   12    6   31                                                       
CONECT   13   15   28                                                       
CONECT   14   16   28                                                       
CONECT   15   13   29                                                       
CONECT   16   14   29                                                       
CONECT   17   18   30                                                       
CONECT   18   17   34                                                       
CONECT   19   21   22                                                       
CONECT   20    1   24   32                                                  
CONECT   21    7   19   26                                                  
CONECT   22    8   19   29                                                  
CONECT   23    9   10   34                                                  
CONECT   24   20   27   30                                                  
CONECT   25   30   31   33                                                  
CONECT   26   21                                                            
CONECT   27   24   31                                                       
CONECT   28   11   13   14                                                  
CONECT   29   15   16   22                                                  
CONECT   30   17   24   25                                                  
CONECT   31   12   25   27                                                  
CONECT   32   20                                                            
CONECT   33   25                                                            
CONECT   34   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0061040
HETATM    1  C1  UNL     1       3.675  -3.627   2.883  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.053  -2.241   3.046  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.896  -1.403   3.728  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.545  -1.723   1.762  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.259  -1.801   1.338  1.00  0.00           N  
HETATM    6  N2  UNL     1       1.105  -1.262   0.145  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.136  -1.161  -0.635  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.883   0.127  -0.327  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.115   0.122  -1.164  1.00  0.00           C  
HETATM   10  N3  UNL     1      -2.975   1.246  -1.036  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.617   1.327   0.233  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.973   0.721   0.286  1.00  0.00           C  
HETATM   13  N4  UNL     1      -5.836   1.111  -0.816  1.00  0.00           N  
HETATM   14  C9  UNL     1      -7.207   0.741  -0.784  1.00  0.00           C  
HETATM   15  C10 UNL     1      -8.108   1.153  -1.734  1.00  0.00           C  
HETATM   16  C11 UNL     1      -9.441   0.744  -1.640  1.00  0.00           C  
HETATM   17  C12 UNL     1      -9.899  -0.059  -0.632  1.00  0.00           C  
HETATM   18  C13 UNL     1      -8.996  -0.474   0.325  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -9.516  -1.514   1.658  1.00  0.00          CL  
HETATM   20  C14 UNL     1      -7.681  -0.072   0.234  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.211   1.856  -1.882  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.861   1.263  -2.164  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.326  -0.826  -0.209  1.00  0.00           C  
HETATM   24  O2  UNL     1       2.626  -0.243  -1.289  1.00  0.00           O  
HETATM   25  N5  UNL     1       3.202  -1.105   0.773  1.00  0.00           N  
HETATM   26  C18 UNL     1       4.638  -0.781   0.725  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.923   0.583   1.243  1.00  0.00           C  
HETATM   28  O3  UNL     1       6.264   0.882   1.205  1.00  0.00           O  
HETATM   29  C20 UNL     1       7.192   1.045   0.252  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.947   0.958  -1.097  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.970   1.137  -2.041  1.00  0.00           C  
HETATM   32  C23 UNL     1       9.262   1.408  -1.660  1.00  0.00           C  
HETATM   33  C24 UNL     1       9.511   1.496  -0.309  1.00  0.00           C  
HETATM   34  C25 UNL     1       8.529   1.325   0.628  1.00  0.00           C  
HETATM   35  H1  UNL     1       2.940  -4.426   3.119  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.497  -3.750   3.617  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.000  -3.785   1.835  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.172  -2.407   3.736  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.582  -1.124   4.610  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.750  -2.057  -0.393  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.145  -1.235  -1.699  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.208   0.960  -0.620  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.047   0.143   0.752  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.782   0.001  -2.235  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.657  -0.845  -0.948  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.629   2.392   0.582  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.981   0.739   0.961  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.982  -0.373   0.386  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.483   1.129   1.206  1.00  0.00           H  
HETATM   50  H16 UNL     1      -7.807   1.789  -2.550  1.00  0.00           H  
HETATM   51  H17 UNL     1     -10.149   1.074  -2.396  1.00  0.00           H  
HETATM   52  H18 UNL     1     -10.931  -0.385  -0.545  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.958  -0.397   0.989  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.173   2.945  -1.660  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.822   1.727  -2.798  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.020   0.222  -2.503  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.402   1.809  -3.019  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.988  -0.893  -0.303  1.00  0.00           H  
HETATM   59  H25 UNL     1       5.152  -1.583   1.302  1.00  0.00           H  
HETATM   60  H26 UNL     1       4.418   1.372   0.583  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.453   0.789   2.234  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.952   0.769  -1.463  1.00  0.00           H  
HETATM   63  H29 UNL     1       7.719   1.056  -3.098  1.00  0.00           H  
HETATM   64  H30 UNL     1      10.035   1.542  -2.405  1.00  0.00           H  
HETATM   65  H31 UNL     1      10.538   1.712  -0.017  1.00  0.00           H  
HETATM   66  H32 UNL     1       8.723   1.395   1.698  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39
CONECT    4    5    5   25
CONECT    5    6
CONECT    6    7   23
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   22
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   21
CONECT   14   15   15   20
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   20   20
CONECT   20   53
CONECT   21   22   54   55
CONECT   22   56   57
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   58   59
CONECT   27   28   60   61
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33   64
CONECT   33   34   34   65
CONECT   34   66
END

HMDB0061040
     RDKit          3D
hydroxynefazodone
 66 69  0  0  0  0  0  0  0  0999 V2000
    3.6747   -3.6273    2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -2.2405    3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -1.4034    3.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -1.7234    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -1.8009    1.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.2624    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.1609   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.1272   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    0.1223   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.2462   -1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    1.3274    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731    0.7213    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.1106   -0.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    0.7413   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1083    1.1532   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4408    0.7444   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8987   -0.0586   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961   -0.4743    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5156   -1.5138    1.6583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809   -0.0723    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.8562   -1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    1.2631   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.8256   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.2427   -1.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -1.1053    0.7730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -0.7808    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.5827    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    0.8821    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    1.0455    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.9582   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    1.1370   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621    1.4078   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109    1.4964   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    1.3254    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -4.4262    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -3.7498    3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -3.7848    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.4074    3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -1.1241    4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -2.0565   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -1.2349   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    0.9605   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1430    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0013   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.8454   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    2.3923    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    0.7389    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -0.3731    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    1.1295    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069    1.7891   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1492    1.0739   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9309   -0.3852   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -0.3972    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    2.9446   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224    1.7270   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    0.2216   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    1.8095   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -0.8932   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.5827    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.3723    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    0.7892    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    0.7695   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    1.0564   -3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0350    1.5419   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380    1.7117   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7230    1.3953    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25  4  1  0
 34 29  1  0
 22 10  1  0
 20 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂ClN₅O₃

Average Molecular Weight

486.006

Monoisotopic Molecular Weight

485.219367622

IUPAC Name

1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-(1-hydroxyethyl)-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

Traditional Name

2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-(1-hydroxyethyl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

CAS Registry Number

Not Available

SMILES

CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1

InChI Identifier

InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3

InChI Key

VKGQYGXMUUBRBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Phenol ether
Tertiary aliphatic/aromatic amine
Phenoxy compound
Dialkylarylamine
Aniline or substituted anilines
Chlorobenzene
N-alkylpiperazine
Halobenzene
Alkyl aryl ether
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azole
1,2,4-triazole
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organic nitrogen compound
Organochloride
Organohalogen compound
Aromatic alcohol
Organonitrogen compound
Amine
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061040)

Organ

Kidney (HMDB: HMDB0061040)
Liver (HMDB: HMDB0061040)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061040)

Cellular substructure

Cytoplasm (HMDB: HMDB0061040)
Membrane (HMDB: HMDB0061040)

Source

Endogenous

Endogenous (HMDB: HMDB0061040)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.85 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.95 m³·mol⁻¹	ChemAxon
Polarizability	52.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.281	30932474
DeepCCS	[M-H]-	203.923	30932474
DeepCCS	[M-2H]-	237.388	30932474
DeepCCS	[M+Na]+	212.961	30932474
AllCCS	[M+H]+	214.4	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.4	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.89 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7297 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1615.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	183.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	474.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	495.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1001.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	463.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1491.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	234.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	108.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hydroxynefazodone	CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1	4568.3	Standard polar	33892256
hydroxynefazodone	CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1	3793.5	Standard non polar	33892256
hydroxynefazodone	CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1	4215.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
hydroxynefazodone,1TMS,isomer #1	CC(O[Si](C)(C)C)C1=NN(CCCN2CCN(C3=CC=CC(Cl)=C3)CC2)C(=O)N1CCOC1=CC=CC=C1	3891.1	Semi standard non polar	33892256
hydroxynefazodone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1=NN(CCCN2CCN(C3=CC=CC(Cl)=C3)CC2)C(=O)N1CCOC1=CC=CC=C1	4089.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxynefazodone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cfu-6396500000-55b57e70f0f6b915a586	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxynefazodone GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9224560000-561d360936059220ee61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxynefazodone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 10V, Positive-QTOF	splash10-000i-0041900000-9bed52369deef0adb8a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 20V, Positive-QTOF	splash10-052u-1294200000-cc356241e9e3521df429	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 40V, Positive-QTOF	splash10-000j-4892000000-8dfc154e51cb17776a4d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 10V, Negative-QTOF	splash10-000x-2941500000-2c85e764289f82ffd40c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 20V, Negative-QTOF	splash10-0006-7931100000-1ce923e379701210c153	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 40V, Negative-QTOF	splash10-0006-9400000000-a0fea68b0ae2caa583e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 10V, Negative-QTOF	splash10-000x-9403700000-85e80df48f35250ac3be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 20V, Negative-QTOF	splash10-0007-6119100000-ee1b110b0f7c251c368b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 40V, Negative-QTOF	splash10-0006-9432000000-3406ef227dd67f3dd025	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 10V, Positive-QTOF	splash10-000i-0000900000-f24883c5eebb9da29c83	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 20V, Positive-QTOF	splash10-0072-6429700000-2b562ea40cfec522a0e9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxynefazodone 40V, Positive-QTOF	splash10-0f9b-4943200000-01ef73254e0b3a22a661	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxynefazodone

METLIN ID

Not Available

PubChem Compound

11755137

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for hydroxynefazodone (HMDB0061040)

MOL for HMDB0061040 (hydroxynefazodone)

3D MOL for HMDB0061040 (hydroxynefazodone)

3D SDF for HMDB0061040 (hydroxynefazodone)

3D-SDF for HMDB0061040 (hydroxynefazodone)

PDB for HMDB0061040 (hydroxynefazodone)

3D PDB for HMDB0061040 (hydroxynefazodone)

SMILES for HMDB0061040 (hydroxynefazodone)

INCHI for HMDB0061040 (hydroxynefazodone)

Structure for HMDB0061040 (hydroxynefazodone)

3D Structure for HMDB0061040 (hydroxynefazodone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra