EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P1G554X5YK
EPA CompTox	DTXSID70868836

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P1G554X5YK

EPA CompTox

DTXSID70868836


InChI Key	DFIIJEHQGUKXKU-UHFFFAOYSA-N
Smiles	CCCCC(CC)CC1CCCC(CC(CC)CCCC)C1
InChI	InChI=1/C22H44/c1-5-9-12-19(7-3)16-21-14-11-15-22(18-21)17-20(8-4)13-10-6-2/h19-22H,5-18H2,1-4H3

InChI Key

DFIIJEHQGUKXKU-UHFFFAOYSA-N

Smiles

CCCCC(CC)CC1CCCC(CC(CC)CCCC)C1

InChI

InChI=1/C22H44/c1-5-9-12-19(7-3)16-21-14-11-15-22(18-21)17-20(8-4)13-10-6-2/h19-22H,5-18H2,1-4H3

Property Name	Value
Molecular Formula	C22H44
Molecular Weight	308.34
AlogP	8.01
Number of Rotational Bond	12.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C22H44

Molecular Weight

308.34

AlogP

8.01

Number of Rotational Bond

12.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	84753-08-2
NORMAN SUSDAT
FDA SRS	P1G554X5YK
PubChem	15775115

Resources

Reference

CAS NUMBER

84753-08-2

NORMAN SUSDAT

FDA SRS

P1G554X5YK

PubChem

15775115

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

1,3-BIS(2-ETHYLHEXYL)CYCLOHEXANE

Structure

Physicochemical Descriptors

Cross References