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
Main
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
References
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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