Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40886865

Structure

InChI Key MMVJPTKAKBJYGU-UHFFFAOYSA-N
Smiles ClC(CCCO)CCCC
InChI
InChI=1/C8H17ClO/c1-2-3-5-8(9)6-4-7-10/h8,10H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17ClO
Molecular Weight 164.1
AlogP 2.56
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 67700-24-7
NORMAN SUSDAT
PubChem 106773