EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80200268

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80200268


InChI Key	VZELQXKHIHNPLU-VXNVDRBHSA-N
Smiles	C[C@@H]1CCCC[C@H]1C(=O)C
InChI	InChI=1S/C9H16O/c1-7-5-3-4-6-9(7)8(2)10/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1

InChI Key

VZELQXKHIHNPLU-VXNVDRBHSA-N

Smiles

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

InChI

InChI=1S/C9H16O/c1-7-5-3-4-6-9(7)8(2)10/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1

Property Name	Value
Molecular Formula	C9H16O1
Molecular Weight	140.12
AlogP	2.4
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H16O1

Molecular Weight

140.12

AlogP

2.4

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	5222-61-7
NORMAN SUSDAT
PubChem	107383
ChemSpider	10179048.0

Resources

Reference

CAS NUMBER

5222-61-7

NORMAN SUSDAT

PubChem

107383

ChemSpider

10179048.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRANS-1-(2-METHYLCYCLOHEXYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References