Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6UH44S0ZZF
EPA CompTox DTXSID0027567

Structure

InChI Key MQZNDDUMJVSIMH-UHFFFAOYSA-N
Smiles CC(C)(CCl)C(=O)Cl
InChI
InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8Cl2O1
Molecular Weight 154.0
AlogP 2.02
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4300-97-4
NORMAN SUSDAT
FDA SRS 6UH44S0ZZF
PubChem 61345
ChemSpider 55281.0