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Showing metabocard for 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione (HMDB0034897)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:36 UTC
Update Date2022-03-07 02:54:16 UTC
HMDB IDHMDB0034897
Secondary Accession Numbers
  • HMDB34897
Metabolite Identification
Common Name3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione
Description3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. Based on a literature review very few articles have been published on 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione.
Structure
Data?1563862632
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)


  Mrv0541 02241217142D          

 11 11  0  0  0  0            999 V2000
    0.2791   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.5926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.3458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.5032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

HMDB0034897
     RDKit          3D
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione
 13 13  0  0  0  0  0  0  0  0999 V2000
    0.1231    2.3682    0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.2383    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.8033    0.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.5510   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.1343   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.0997   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -2.0871    1.3617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.1223    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.1859   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.7434    0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.2733   -0.5796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    1.4045    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.7205   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8  2  1  0
  3 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)


  Mrv0541 02241217142D          

 11 11  0  0  0  0            999 V2000
    0.2791   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.5926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.3458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.5032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034897

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1C(=O)NC(=O)C1=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H2Cl3NO2/c6-2-1(3(7)8)4(10)9-5(2)11/h2H,(H,9,10,11)

> <INCHI_KEY>
GUWJHDWPNSUUCW-UHFFFAOYSA-N

> <FORMULA>
C5H2Cl3NO2

> <MOLECULAR_WEIGHT>
214.434

> <EXACT_MASS>
212.915111434

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14712421147631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.85159787

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.938788661081219

> <JCHEM_PKA_STRONGEST_BASIC>
-5.888135673634078

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
51.448100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

HMDB0034897
     RDKit          3D
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione
 13 13  0  0  0  0  0  0  0  0999 V2000
    0.1231    2.3682    0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    1.2383    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.8033    0.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.5510   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.1343   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.0997   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -2.0871    1.3617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.1223    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.1859   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.7434    0.0114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.2733   -0.5796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    1.4045    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.7205   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8  2  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.521  -0.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.019  -0.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.496  -1.606   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.252  -2.512   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.990  -1.606   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -1.922   1.106   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.429   1.104   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       0.806   2.512   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       2.961   0.939   0.000  0.00  0.00          Cl+0
HETATM   10  O   UNK     0       2.453  -2.084   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.961  -2.081   0.000  0.00  0.00           O+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4   10                                                  
CONECT    6    2                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

COMPND    HMDB0034897
HETATM    1  O1  UNL     1       0.123   2.368   0.790  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.244   1.238   0.367  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.578   0.803   0.142  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.521  -0.551  -0.339  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.495  -1.134  -0.877  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.166  -1.100  -0.093  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -0.080  -2.087   1.362  1.00  0.00          CL  
HETATM    8  C4  UNL     1       0.663   0.122   0.016  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.963   0.186  -0.169  1.00  0.00           C  
HETATM   10 CL2  UNL     1       2.737   1.743   0.011  1.00  0.00          CL  
HETATM   11 CL3  UNL     1       2.825  -1.273  -0.580  1.00  0.00          CL  
HETATM   12  H1  UNL     1      -2.414   1.405   0.313  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.187  -1.721  -0.943  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4   12
CONECT    4    5    5    6
CONECT    6    7    8   13
CONECT    8    9    9
CONECT    9   10   11
END
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SMILES for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

ClC1C(=O)NC(=O)C1=C(Cl)Cl
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INCHI for HMDB0034897 (3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

InChI=1S/C5H2Cl3NO2/c6-2-1(3(7)8)4(10)9-5(2)11/h2H,(H,9,10,11)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H2Cl3NO2
Average Molecular Weight214.434
Monoisotopic Molecular Weight212.915111434
IUPAC Name3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione
Traditional Name3-chloro-4-(dichloromethylidene)pyrrolidine-2,5-dione
CAS Registry Number170660-63-6
SMILES
ClC1C(=O)NC(=O)C1=C(Cl)Cl
InChI Identifier
InChI=1S/C5H2Cl3NO2/c6-2-1(3(7)8)4(10)9-5(2)11/h2H,(H,9,10,11)
InChI KeyGUWJHDWPNSUUCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentPyrrolidine-2-ones
Alternative Parents
Substituents
  • 2-pyrrolidone
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Vinylogous halide
  • Ketene acetal or derivatives
  • Lactam
  • Carboxylic acid derivative
  • Azacycle
  • Vinyl chloride
  • Vinyl halide
  • Chloroalkene
  • Haloalkene
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Alkyl chloride
  • Alkyl halide
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point153 - 154.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.49 g/LALOGPS
logP1.63ALOGPS
logP0.85ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.94ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.45 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.60130932474
DeepCCS[M-H]-136.99730932474
DeepCCS[M-2H]-172.50830932474
DeepCCS[M+Na]+147.59130932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.332859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-134.932859911
AllCCS[M+HCOO]-136.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 5.3 minutes32390414
Predicted by Siyang on May 30, 202216.5223 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.47 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid121.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2045.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid610.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid226.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid437.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid506.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid747.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)614.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1189.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid422.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1323.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid515.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate903.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA571.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water291.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedioneClC1C(=O)NC(=O)C1=C(Cl)Cl2696.9Standard polar33892256
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedioneClC1C(=O)NC(=O)C1=C(Cl)Cl1587.5Standard non polar33892256
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedioneClC1C(=O)NC(=O)C1=C(Cl)Cl1440.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=C(Cl)Cl)C(Cl)C1=O1750.3Semi standard non polar33892256
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=C(Cl)Cl)C(Cl)C1=O1655.5Standard non polar33892256
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=C(Cl)Cl)C(Cl)C1=O1969.4Semi standard non polar33892256
3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=C(Cl)Cl)C(Cl)C1=O1867.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-01tc-3930000000-db1899d2adfa04f5e08d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 10V, Positive-QTOFsplash10-03di-0090000000-c4ac068c07bbfe0be7ec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 20V, Positive-QTOFsplash10-03di-0190000000-10d07868806723c6c3b42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 40V, Positive-QTOFsplash10-0006-1910000000-32f3b1e92510ed1ebfa62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 10V, Negative-QTOFsplash10-03di-0090000000-71d6b0fa79cfbd46b45a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 20V, Negative-QTOFsplash10-01ox-0940000000-17aab319993d7774a4632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 40V, Negative-QTOFsplash10-0006-9100000000-c73de72d1caca9de1d6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 10V, Positive-QTOFsplash10-03fr-0490000000-028dff9649116de382e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 20V, Positive-QTOFsplash10-03di-0090000000-8d648a93f013f9e8f0d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 40V, Positive-QTOFsplash10-052f-0900000000-1b0a29721f46663307652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 10V, Negative-QTOFsplash10-03di-0090000000-2d4410a23b60949fd81e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 20V, Negative-QTOFsplash10-03di-0090000000-2d4410a23b60949fd81e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-4-(dichloromethylene)-2,5-pyrrolidinedione 40V, Negative-QTOFsplash10-03dl-6090000000-5becfacdd8dce0f3750d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013474
KNApSAcK IDNot Available
Chemspider ID136393
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound154812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .