Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZGK90M81DG
EPA CompTox DTXSID10147778

Structure

InChI Key VLHAGZNBWKUMRW-UHFFFAOYSA-N
Smiles CCC(C(C)C)C(C)C
InChI
InChI=1S/C9H20/c1-6-9(7(2)3)8(4)5/h7-9H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H20
Molecular Weight 128.16
AlogP 3.32
Number of Rotational Bond 3.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1068-87-7
NORMAN SUSDAT
FDA SRS ZGK90M81DG
PubChem 14040
ChemSpider 13421.0