EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50998443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50998443


InChI Key	MEVPWSGMRKHLRE-UHFFFAOYSA-N
Smiles	OC1C(CCCC1CC(CC)CCCC)CC(CC)CCCC
InChI	InChI=1/C22H44O/c1-5-9-12-18(7-3)16-20-14-11-15-21(22(20)23)17-19(8-4)13-10-6-2/h18-23H,5-17H2,1-4H3

InChI Key

MEVPWSGMRKHLRE-UHFFFAOYSA-N

Smiles

OC1C(CCCC1CC(CC)CCCC)CC(CC)CCCC

InChI

InChI=1/C22H44O/c1-5-9-12-18(7-3)16-20-14-11-15-21(22(20)23)17-19(8-4)13-10-6-2/h18-23H,5-17H2,1-4H3

Property Name	Value
Molecular Formula	C22H44O
Molecular Weight	324.34
AlogP	6.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H44O

Molecular Weight

324.34

AlogP

6.98

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	77189-04-9
NORMAN SUSDAT
PubChem	3018701

Resources

Reference

CAS NUMBER

77189-04-9

NORMAN SUSDAT

PubChem

3018701

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

2,6-BIS(2-ETHYLHEXYL)CYCLOHEXAN-1-OL

Structure

Physicochemical Descriptors

Cross References