Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y6GD2HP5GQ
EPA CompTox DTXSID9069550

Structure

InChI Key NOFQKTWPZFUCOO-UHFFFAOYSA-N
Smiles CC(C)CC(C)(C)CC(C)(C)C
InChI
InChI=1S/C12H26/c1-10(2)8-12(6,7)9-11(3,4)5/h10H,8-9H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26
Molecular Weight 170.2
AlogP 4.49
Number of Rotational Bond 3.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 62199-62-6
NORMAN SUSDAT
FDA SRS Y6GD2HP5GQ
PubChem 112817
ChemSpider 101113.0