EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2FQ6RF721T
EPA CompTox	DTXSID00209672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2FQ6RF721T

EPA CompTox

DTXSID00209672


InChI Key	FMBDEJSPLWJSTM-UHFFFAOYSA-N
Smiles	Oc1c(cc(C2CCCC2)c(c1)C1CCCC1)C1CCCC1
InChI	InChI=1S/C21H30O/c22-21-14-19(16-9-3-4-10-16)18(15-7-1-2-8-15)13-20(21)17-11-5-6-12-17/h13-17,22H,1-12H2

InChI Key

FMBDEJSPLWJSTM-UHFFFAOYSA-N

Smiles

Oc1c(cc(C2CCCC2)c(c1)C1CCCC1)C1CCCC1

InChI

InChI=1S/C21H30O/c22-21-14-19(16-9-3-4-10-16)18(15-7-1-2-8-15)13-20(21)17-11-5-6-12-17/h13-17,22H,1-12H2

Property Name	Value
Molecular Formula	C21H30O1
Molecular Weight	298.23
AlogP	6.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H30O1

Molecular Weight

298.23

AlogP

6.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	60834-64-2
NORMAN SUSDAT
FDA SRS	2FQ6RF721T
PubChem	3017200
ChemSpider	2284980.0

Resources

Reference

CAS NUMBER

60834-64-2

NORMAN SUSDAT

FDA SRS

2FQ6RF721T

PubChem

3017200

ChemSpider

2284980.0

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

2,4,5-TRICYCLOPENTYLPHENOL

Structure

Physicochemical Descriptors

Cross References