Showing metabocard for 2-chloroacrylic acid (MMDBc0055213)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:29 UTC
Update Date2022-08-12 20:09:17 UTC
Metabolite IDMMDBc0055213
Metabolite Identification
Common Name2-chloroacrylic acid
Description2-chloroacrylate belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom. Based on a literature review a significant number of articles have been published on 2-chloroacrylate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb62007d8>


  Mrv1652306172221462D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fecb62007d8>

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3D SDF for #<Metabolite:0x00007fecb62007d8>

  Mrv1652306172221462D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0055213

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)C(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1

> <INCHI_KEY>
SZTBMYHIYNGYIA-UHFFFAOYSA-M

> <FORMULA>
C3H2ClO2

> <MOLECULAR_WEIGHT>
105.5

> <EXACT_MASS>
104.9748806

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
8.028792042637019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroprop-2-enoate

> <JCHEM_LOGP>
0.9218996093333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0287332709613066

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
32.9198

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-chloroprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb62007d8>
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PDB for #<Metabolite:0x00007fecb62007d8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       3.850   1.334   0.000  0.00  0.00          Cl+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007fecb62007d8>
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SMILES for #<Metabolite:0x00007fecb62007d8>
[O-]C(=O)C(Cl)=C
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INCHI for #<Metabolite:0x00007fecb62007d8>
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1
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Synonyms
ValueSource
alpha-ChloroacrylateChEBI
a-ChloroacrylateGenerator
a-Chloroacrylic acidGenerator
alpha-Chloroacrylic acidGenerator
Α-chloroacrylateGenerator
Α-chloroacrylic acidGenerator
2-Chloroacrylic acidGenerator
Molecular FormulaC3H2ClO2
Average Mass105.5
Monoisotopic Mass104.9748806
IUPAC Name2-chloroprop-2-enoate
Traditional Name2-chloroprop-2-enoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C(Cl)=C
InChI Identifier
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1
InChI KeySZTBMYHIYNGYIA-UHFFFAOYSA-M