Structure Database (LMSD)

Common Name
(E,E)-3-chloromuconic acid
Systematic Name
(2E,4E)-3-chlorohexa-2,4-dienedioic acid
Synonyms
LM ID
LMFA01090148
Formula
C6H5O4Cl
Exact Mass
Calculate m/z
175.987638
Status
Curated

Classification

String Representations

InChiKey (Click to copy)
ICMVYBXQDUXEEE-MVJNYCIBSA-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=C/C(/Cl)=C\C(O)=O)(O)=O

Other Databases

CHEBI ID
PubChem CID

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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