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Showing NP-Card for 2,3-dichloromuconic acid (NP0189913)

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Record Information
Version2.0
Created at2022-09-04 06:29:41 UTC
Updated at2022-09-04 06:29:42 UTC
NP-MRD IDNP0189913
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-dichloromuconic acid
Description(2Z,4Z)-2,3-dichloromuconic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (2Z,4Z)-2,3-dichloromuconic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0189913 (2,3-dichloromuconic acid)


  Mrv1652309042208292D          

 12 11  0  0  0  0            999 V2000
    3.3000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    1.2375    0.7145    0.0000 Cl  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
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0189913 (2,3-dichloromuconic acid)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.2986    1.4090   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.4669   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    0.2985   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.4301    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -0.4481    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    0.4077   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.7486   -1.4712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.2590   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981    1.4286   -1.2941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.7442    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -1.6394    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -0.7544    0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    0.5831    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -1.2307    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.2818    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.0727    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 12  1  0
 10 11  2  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
 12 16  1  0
M  END
Download

3D SDF for NP0189913 (2,3-dichloromuconic acid)


  Mrv1652309042208292D          

 12 11  0  0  0  0            999 V2000
    3.3000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    1.2375    0.7145    0.0000 Cl  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
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C/C(/Cl)=C(/Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b2-1-,5-3-

> <INCHI_KEY>
SOSGLWHQVQUMLM-NWJCXACMSA-N

> <FORMULA>
C6H4Cl2O4

> <MOLECULAR_WEIGHT>
210.99

> <EXACT_MASS>
209.948664

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14608768931721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z)-2,3-dichlorohexa-2,4-dienedioic acid

> <JCHEM_LOGP>
1.1120167576666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8260225466729905

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9058307750072

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
44.433099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z)-2,3-dichlorohexa-2,4-dienedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0189913 (2,3-dichloromuconic acid)

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PDB for NP0189913 (2,3-dichloromuconic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       6.160  -0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       2.310   1.334   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0189913 (2,3-dichloromuconic acid)
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SMILES for NP0189913 (2,3-dichloromuconic acid)
OC(=O)\C=C/C(/Cl)=C(/Cl)C(O)=O
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INCHI for NP0189913 (2,3-dichloromuconic acid)
InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b2-1-,5-3-
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View in JSmol
Synonyms
ValueSource
(2Z,4Z)-2,3-DichloromuconateGenerator
Chemical FormulaC6H4Cl2O4
Average Mass210.9900 Da
Monoisotopic Mass209.94866 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C/C(/Cl)=C(/Cl)C(O)=O
InChI Identifier
InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b2-1-,5-3-
InChI KeySOSGLWHQVQUMLM-NWJCXACMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Halogenated fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Unsaturated fatty acid
    • 

  • Alpha-halocarboxylic acid
    • 

  • Alpha-halocarboxylic acid or derivatives
    • 

  • Vinylogous halide
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Chloroalkene
    • 

  • Haloalkene
    • 

  • Vinyl chloride
    • 

  • Vinyl halide
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.11ChemAxon
pKa (Strongest Acidic)2.91ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID35801695  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25244169  
PDB IDNot Available
ChEBI ID91010  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]