Structure database (LMSD)

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LM IDLMFA01090153
Common Name3-chloro-cis,cis-muconic acid
Systematic Name(2E,4Z)-3-chlorohexa-2,4-dienedioic acid
Synonyms(E,Z)-3-chloro-2,4-hexadienedioic acid;3-Chloro-cis,cis-muconate
Exact Mass
175.9876 (neutral)    Calculate m/z:
FormulaC6H5O4Cl
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5280608
KEGG IDC03585
CHEBI ID1472
InChIKeyICMVYBXQDUXEEE-BXTBVDPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+
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SMILES
C(/C(=O)O)=C(\Cl)/C=C\C(O)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
152.17Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.83Molar
Refractivity
38.35