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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
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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
Predicted Chromatographic Properties
Spectra
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.. .