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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:46:18 UTC

Update Date

2021-09-26 23:12:00 UTC

HMDB ID

HMDB0256382

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phaclofen

Description

Phaclofen belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on Phaclofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phaclofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phaclofen is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112118462D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256382

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(CP(O)(O)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)

> <INCHI_KEY>
VSGNGLJPOGUDON-UHFFFAOYSA-N

> <FORMULA>
C9H13ClNO3P

> <MOLECULAR_WEIGHT>
249.63

> <EXACT_MASS>
249.032158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.748802598187826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.8228986516884903

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.25223273440748

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7789451705771375

> <JCHEM_PKA_STRONGEST_BASIC>
9.80811277109631

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
59.4332

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phaclofen

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  P   UNK     0      -0.000   6.160   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM   15 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0256382
HETATM    1  N1  UNL     1      -0.229   2.630  -0.243  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.999   1.530   0.323  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.501   0.266  -0.333  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.217  -0.968   0.162  1.00  0.00           C  
HETATM    5  P1  UNL     1      -2.977  -0.943  -0.126  1.00  0.00           P  
HETATM    6  O1  UNL     1      -3.390   0.147  -1.075  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.752  -0.781   1.388  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.440  -2.458  -0.763  1.00  0.00           O  
HETATM    9  C4  UNL     1       0.935   0.074  -0.110  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.418  -0.109   1.160  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.786  -0.294   1.397  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.645  -0.290   0.321  1.00  0.00           C  
HETATM   13 CL1  UNL     1       5.348  -0.521   0.619  1.00  0.00          CL  
HETATM   14  C8  UNL     1       3.192  -0.111  -0.947  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.817   0.072  -1.156  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.606   2.819   0.355  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.801   3.488  -0.366  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.810   1.548   1.411  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.070   1.632   0.157  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.696   0.398  -1.437  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.721  -1.838  -0.314  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.954  -1.053   1.257  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.792  -1.662   1.832  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.739  -3.119  -0.583  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.792  -0.122   2.043  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.145  -0.436   2.401  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.884  -0.110  -1.788  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.520   0.210  -2.190  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4    9   20
CONECT    4    5   21   22
CONECT    5    6    6    7    8
CONECT    7   23
CONECT    8   24
CONECT    9   10   10   15
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   14
CONECT   14   15   15   27
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[3-Amino-2-(4-chlorophenyl)propyl]phosphonate	HMDB
beta-(4-Chlorophenyl)-3-aminopropylphosphonic acid	HMDB

Chemical Formula

C₉H₁₃ClNO₃P

Average Molecular Weight

249.63

Monoisotopic Molecular Weight

249.032158

IUPAC Name

[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

Traditional Name

phaclofen

CAS Registry Number

Not Available

SMILES

NCC(CP(O)(O)=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)

InChI Key

VSGNGLJPOGUDON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aralkylamine
Aryl chloride
Aryl halide
Organophosphonic acid
Organophosphonic acid derivative
Organic nitrogen compound
Primary amine
Organophosphorus compound
Organonitrogen compound
Organochloride
Hydrocarbon derivative
Organohalogen compound
Primary aliphatic amine
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	0.06	ALOGPS
logP	-0.82	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.43 m³·mol⁻¹	ChemAxon
Polarizability	22.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.293	30932474
DeepCCS	[M-H]-	144.935	30932474
DeepCCS	[M-2H]-	178.387	30932474
DeepCCS	[M+Na]+	153.39	30932474

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.	3.02 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8127 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	508.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.2 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	281.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	792.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	654.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	87.2 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	629.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	620.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	462.5 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	214.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phaclofen	NCC(CP(O)(O)=O)C1=CC=C(Cl)C=C1	2812.5	Standard polar	33892256
Phaclofen	NCC(CP(O)(O)=O)C1=CC=C(Cl)C=C1	1916.3	Standard non polar	33892256
Phaclofen	NCC(CP(O)(O)=O)C1=CC=C(Cl)C=C1	2222.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phaclofen,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CC(CN)C1=CC=C(Cl)C=C1	2160.9	Semi standard non polar	33892256
Phaclofen,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CC(CN)C1=CC=C(Cl)C=C1	2111.9	Standard non polar	33892256
Phaclofen,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CC(CN)C1=CC=C(Cl)C=C1	3130.2	Standard polar	33892256
Phaclofen,1TMS,isomer #2	C[Si](C)(C)NCC(CP(=O)(O)O)C1=CC=C(Cl)C=C1	2246.0	Semi standard non polar	33892256
Phaclofen,1TMS,isomer #2	C[Si](C)(C)NCC(CP(=O)(O)O)C1=CC=C(Cl)C=C1	2162.6	Standard non polar	33892256
Phaclofen,1TMS,isomer #2	C[Si](C)(C)NCC(CP(=O)(O)O)C1=CC=C(Cl)C=C1	3279.7	Standard polar	33892256
Phaclofen,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CC(CN)C1=CC=C(Cl)C=C1)O[Si](C)(C)C	2136.0	Semi standard non polar	33892256
Phaclofen,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CC(CN)C1=CC=C(Cl)C=C1)O[Si](C)(C)C	2162.6	Standard non polar	33892256
Phaclofen,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CC(CN)C1=CC=C(Cl)C=C1)O[Si](C)(C)C	2721.6	Standard polar	33892256
Phaclofen,2TMS,isomer #2	C[Si](C)(C)NCC(CP(=O)(O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2264.7	Semi standard non polar	33892256
Phaclofen,2TMS,isomer #2	C[Si](C)(C)NCC(CP(=O)(O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2243.6	Standard non polar	33892256
Phaclofen,2TMS,isomer #2	C[Si](C)(C)NCC(CP(=O)(O)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2714.1	Standard polar	33892256
Phaclofen,2TMS,isomer #3	C[Si](C)(C)N(CC(CP(=O)(O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2363.4	Semi standard non polar	33892256
Phaclofen,2TMS,isomer #3	C[Si](C)(C)N(CC(CP(=O)(O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2404.9	Standard non polar	33892256
Phaclofen,2TMS,isomer #3	C[Si](C)(C)N(CC(CP(=O)(O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	3059.8	Standard polar	33892256
Phaclofen,3TMS,isomer #1	C[Si](C)(C)NCC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2232.5	Semi standard non polar	33892256
Phaclofen,3TMS,isomer #1	C[Si](C)(C)NCC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2272.9	Standard non polar	33892256
Phaclofen,3TMS,isomer #1	C[Si](C)(C)NCC(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=CC=C(Cl)C=C1	2394.9	Standard polar	33892256
Phaclofen,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2376.2	Semi standard non polar	33892256
Phaclofen,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2419.8	Standard non polar	33892256
Phaclofen,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2602.5	Standard polar	33892256
Phaclofen,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1)O[Si](C)(C)C	2380.2	Semi standard non polar	33892256
Phaclofen,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1)O[Si](C)(C)C	2420.0	Standard non polar	33892256
Phaclofen,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C=C1)O[Si](C)(C)C	2365.0	Standard polar	33892256
Phaclofen,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CC(CN)C1=CC=C(Cl)C=C1	2433.1	Semi standard non polar	33892256
Phaclofen,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CC(CN)C1=CC=C(Cl)C=C1	2353.1	Standard non polar	33892256
Phaclofen,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CC(CN)C1=CC=C(Cl)C=C1	3188.8	Standard polar	33892256
Phaclofen,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O)O)C1=CC=C(Cl)C=C1	2525.8	Semi standard non polar	33892256
Phaclofen,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O)O)C1=CC=C(Cl)C=C1	2418.6	Standard non polar	33892256
Phaclofen,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O)O)C1=CC=C(Cl)C=C1	3317.7	Standard polar	33892256
Phaclofen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CC(CN)C1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	2630.4	Semi standard non polar	33892256
Phaclofen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CC(CN)C1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	2574.6	Standard non polar	33892256
Phaclofen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CC(CN)C1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	2836.6	Standard polar	33892256
Phaclofen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2753.5	Semi standard non polar	33892256
Phaclofen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2684.9	Standard non polar	33892256
Phaclofen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2879.6	Standard polar	33892256
Phaclofen,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(CP(=O)(O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2806.9	Semi standard non polar	33892256
Phaclofen,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(CP(=O)(O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2782.0	Standard non polar	33892256
Phaclofen,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(CP(=O)(O)O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3128.6	Standard polar	33892256
Phaclofen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2971.3	Semi standard non polar	33892256
Phaclofen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2811.3	Standard non polar	33892256
Phaclofen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2707.0	Standard polar	33892256
Phaclofen,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3046.6	Semi standard non polar	33892256
Phaclofen,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2942.1	Standard non polar	33892256
Phaclofen,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2830.4	Standard polar	33892256
Phaclofen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	3268.3	Semi standard non polar	33892256
Phaclofen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	3060.6	Standard non polar	33892256
Phaclofen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	2728.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phaclofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9330000000-cad42a23d12af5cad578	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaclofen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

1579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phaclofen

METLIN ID

Not Available

PubChem Compound

1641

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Gamma-aminobutyric acid type B receptor subunit 1

General function:: Involved in G-protein coupled receptor activity
Specific function:: Isoform 1E function may be to regulate the availability of functional GABA-B-R1A/GABA-B-R2 heterodimers by competing for GABA-B-R2 dimerization. This could explain the observation that certain small molecule ligands exhibit differential affinity for central versus peripheral sites
Gene Name:: GABBR1
Uniprot ID:: Q9UBS5
Molecular weight:: 108319.4

Showing metabocard for Phaclofen (HMDB0256382)

MOL for HMDB0256382 (Phaclofen)

3D MOL for HMDB0256382 (Phaclofen)

3D SDF for HMDB0256382 (Phaclofen)

3D-SDF for HMDB0256382 (Phaclofen)

PDB for HMDB0256382 (Phaclofen)

3D PDB for HMDB0256382 (Phaclofen)

SMILES for HMDB0256382 (Phaclofen)

INCHI for HMDB0256382 (Phaclofen)

Structure for HMDB0256382 (Phaclofen)

3D Structure for HMDB0256382 (Phaclofen)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra

Enzymes