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
Formula
C6H5O4Cl
Exact Mass
Calculate m/z
175.987638
Status
Active
3D model of 3-chloromuconic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Other Databases
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
Admin
Created at
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Updated at
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