Structure Database (LMSD)
Common Name
2,3,5-trichloro-cis,cis-muconic acid
Systematic Name
(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid
Synonyms
LM ID
LMFA01090150
Formula
C6H3O4Cl3
Exact Mass
Calculate m/z
243.909694
Status
Active
3D model of 2,3,5-trichloro-cis,cis-muconic 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)
AHDWVTPNJCBFTN-TZFCGSKZSA-N
InChi (Click to copy)
InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-
SMILES (Click to copy)
C(O)(=O)/C(/Cl)=C\C(\Cl)=C(\Cl)/C(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
182.59
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
1.97
Molar Refractivity
47.94
Admin
Created at
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Updated at
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