Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AGW1Z6985E
EPA CompTox DTXSID0073326

Structure

InChI Key HHOSMYBYIHNXNO-UHFFFAOYSA-N
Smiles CC(C)CCC(C)(C)C
InChI
InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H20
Molecular Weight 128.16
AlogP 3.47
Number of Rotational Bond 2.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 3522-94-9
NORMAN SUSDAT
FDA SRS AGW1Z6985E
PubChem 19041
ChemSpider 17976.0