EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DOM1R8XM4A
EPA CompTox	DTXSID20209679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DOM1R8XM4A

EPA CompTox

DTXSID20209679


InChI Key	MQMVHENDDKNOFQ-UHFFFAOYSA-N
Smiles	Oc1c(cc(C2CCCC2)c2c1CCCC2)C1CCCC1
InChI	InChI=1S/C20H28O/c21-20-17-12-6-5-11-16(17)18(14-7-1-2-8-14)13-19(20)15-9-3-4-10-15/h13-15,21H,1-12H2

InChI Key

MQMVHENDDKNOFQ-UHFFFAOYSA-N

Smiles

Oc1c(cc(C2CCCC2)c2c1CCCC2)C1CCCC1

InChI

InChI=1S/C20H28O/c21-20-17-12-6-5-11-16(17)18(14-7-1-2-8-14)13-19(20)15-9-3-4-10-15/h13-15,21H,1-12H2

Property Name	Value
Molecular Formula	C20H28O1
Molecular Weight	284.21
AlogP	5.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H28O1

Molecular Weight

284.21

AlogP

5.59

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	60834-79-9
NORMAN SUSDAT
FDA SRS	DOM1R8XM4A
PubChem	3017204
ChemSpider	2284983.0

Resources

Reference

CAS NUMBER

60834-79-9

NORMAN SUSDAT

FDA SRS

DOM1R8XM4A

PubChem

3017204

ChemSpider

2284983.0

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-DICYCLOPENTYL-5,6,7,8-TETRAHYDRO-1-NAPHTHOL

Structure

Physicochemical Descriptors

Cross References