(E)-2-CHLORO-3-(DICHLOROMETHYL)-2-BUTENEDIOIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key CNMCESFYDAVNPQ-OWOJBTEDSA-N
Smiles OC(=O)C(Cl)=C(C(Cl)Cl)/C(O)=O
InChI
InChI=1S/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Cl3O4
Molecular Weight 231.91
AlogP 1.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 126572-80-3
NORMAN SUSDAT
CONTENTS