Structure database (LMSD)

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LM IDLMFA01090151
Common Name2,4-dichloro-cis,cis-muconic acid
Systematic Name(2E,4E)-2,4-dichlorohexa-2,4-dienedioic acid
Synonyms(E,E)-2,4-dichloro-2,4-hexadienedioic acid
Exact Mass
209.9487 (neutral)    Calculate m/z:
FormulaC6H4O4Cl2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5280635
KEGG IDC03918
CHEBI ID17365
InChIKeyFHXOPKKNGKBBKG-DXLKSGPOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+
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SMILES
C(O)(=O)/C=C(/Cl)\C=C(\Cl)/C(O)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
167.38Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP1.40Molar
Refractivity
43.14