EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SX8B1K846B
EPA CompTox	DTXSID9041364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SX8B1K846B

EPA CompTox

DTXSID9041364


InChI Key	SWILKIQCGDTBQV-UHFFFAOYNA-N
Smiles	CC1CCC(=O)C(C)C1
InChI	InChI=1S/C8H14O/c1-6-3-4-8(9)7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1

InChI Key

SWILKIQCGDTBQV-UHFFFAOYNA-N

Smiles

CC1CCC(=O)C(C)C1

InChI

InChI=1S/C8H14O/c1-6-3-4-8(9)7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1

Property Name	Value
Molecular Formula	C8H14O1
Molecular Weight	126.1
AlogP	2.01
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H14O1

Molecular Weight

126.1

AlogP

2.01

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	823-55-2
NORMAN SUSDAT
FDA SRS	SX8B1K846B
ChemSpider	92572.0

Resources

Reference

CAS NUMBER

823-55-2

NORMAN SUSDAT

FDA SRS

SX8B1K846B

ChemSpider

92572.0

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

2,4-DIMETHYLCYCLOHEXANONE

Structure

Physicochemical Descriptors

Cross References