Structure Database (LMSD)

OH O HO O Cl
Common Name
3-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
LM ID
LMFA01090153
Formula
C6H5O4Cl
Exact Mass
Calculate m/z
175.987638
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
ICMVYBXQDUXEEE-BXTBVDPRSA-N
InChi (Click to copy)
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+
SMILES (Click to copy)
C(/C(=O)O)=C(\Cl)/C=C\C(O)=O

References

Other Databases

KEGG ID
C03585
CHEBI ID
1472
PubChem CID
5280608

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 152.17
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.83
Molar Refractivity 38.35

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Created at
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Updated at
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