EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	LGEFCQRTSXYJAD-SCZZXKLOSA-N
Smiles	C[C@@H]1CCCC(C)(C)[C@@H]1C(C)=O
InChI	InChI=1S/C11H20O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h8,10H,5-7H2,1-4H3/t8-,10+/m1/s1

InChI Key

LGEFCQRTSXYJAD-SCZZXKLOSA-N

Smiles

C[C@@H]1CCCC(C)(C)[C@@H]1C(C)=O

InChI

InChI=1S/C11H20O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h8,10H,5-7H2,1-4H3/t8-,10+/m1/s1

Property Name	Value
Molecular Formula	C11H20O1
Molecular Weight	168.15
AlogP	3.04
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H20O1

Molecular Weight

168.15

AlogP

3.04

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	52612-42-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

52612-42-7

NORMAN SUSDAT


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1R-CIS)-1-(2,2,6-TRIMETHYLCYCLOHEXYL)ETHANONE

Structure

Physicochemical Descriptors

Cross References