Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E901J4382O
EPA CompTox DTXSID4027997

Structure

InChI Key YRMLFORXOOIJDR-UHFFFAOYSA-N
Smiles C=CCN(CC=C)C(=O)C(Cl)Cl
InChI
InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11Cl2N1O1
Molecular Weight 207.02
AlogP 1.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.31
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 37764-25-3
NORMAN SUSDAT
FDA SRS E901J4382O
PubChem 37829
ChemSpider 34686.0