Structure database (LMSD)

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LM IDLMFA01090150
Common Name2,3,5-trichloro-cis,cis-muconic acid
Systematic Name(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid
Synonyms-
Exact Mass
243.9097 (neutral)    Calculate m/z:
FormulaC6H3O4Cl3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5282170
KEGG IDC12833
CHEBI ID31069
InChIKeyAHDWVTPNJCBFTN-TZFCGSKZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-
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SMILES
C(O)(=O)/C(/Cl)=C\C(\Cl)=C(\Cl)/C(O)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
182.59Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP1.97Molar
Refractivity
47.94