Structure Database (LMSD)

Common Name
3-chloromuconic acid
Systematic Name
3-chlorohexa-2,4-dienedioic acid
Synonyms
  • 3-chloro-2,4-hexadienedioic acid
LM ID
LMFA01030976
Status
Active
Exact Mass
Calculate m/z
175.987638
Formula
C6H5O4Cl
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
ICMVYBXQDUXEEE-UHFFFAOYSA-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)
SMILES (Click to copy)
O=C(O)C([H])=C(Cl)C=C([H])C(O)=O

References

Other Databases

CHEBI ID
38428
PubChem CID
5462171

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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Updated at
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