Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XD8O3ML76T
EPA CompTox DTXSID8052647

Structure

InChI Key PFEOZHBOMNWTJB-UHFFFAOYSA-N
Smiles CCC(C)CC
InChI
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14
Molecular Weight 86.11
AlogP 2.44
Number of Rotational Bond 2.0
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 96-14-0
NORMAN SUSDAT
FDA SRS XD8O3ML76T
PubChem 7282
ChemSpider 7010.0