EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	693GEQ39LZ
EPA CompTox	DTXSID30209685

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

693GEQ39LZ

EPA CompTox

DTXSID30209685


InChI Key	LUNVGTDAAFIKFA-UHFFFAOYSA-N
Smiles	Cc1c(cc(C2CCCC2)c(O)c1C1CCCC1)C1CCCC1
InChI	InChI=1S/C22H32O/c1-15-19(16-8-2-3-9-16)14-20(17-10-4-5-11-17)22(23)21(15)18-12-6-7-13-18/h14,16-18,23H,2-13H2,1H3

InChI Key

LUNVGTDAAFIKFA-UHFFFAOYSA-N

Smiles

Cc1c(cc(C2CCCC2)c(O)c1C1CCCC1)C1CCCC1

InChI

InChI=1S/C22H32O/c1-15-19(16-8-2-3-9-16)14-20(17-10-4-5-11-17)22(23)21(15)18-12-6-7-13-18/h14,16-18,23H,2-13H2,1H3

Property Name	Value
Molecular Formula	C22H32O1
Molecular Weight	312.25
AlogP	6.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H32O1

Molecular Weight

312.25

AlogP

6.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	60834-86-8
NORMAN SUSDAT
FDA SRS	693GEQ39LZ
PubChem	3017206
ChemSpider	2284985.0

Resources

Reference

CAS NUMBER

60834-86-8

NORMAN SUSDAT

FDA SRS

693GEQ39LZ

PubChem

3017206

ChemSpider

2284985.0

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

2,4,6-TRICYCLOPENTYL-M-CRESOL

Structure

Physicochemical Descriptors

Cross References