EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70161571

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70161571


InChI Key	IAFDAEJVICEKQL-UHFFFAOYSA-N
Smiles	Oc1c(cccc1C1CCCCCCC1)C1CCCCCCC1
InChI	InChI=1S/C22H34O/c23-22-20(18-12-7-3-1-4-8-13-18)16-11-17-21(22)19-14-9-5-2-6-10-15-19/h11,16-19,23H,1-10,12-15H2

InChI Key

IAFDAEJVICEKQL-UHFFFAOYSA-N

Smiles

Oc1c(cccc1C1CCCCCCC1)C1CCCCCCC1

InChI

InChI=1S/C22H34O/c23-22-20(18-12-7-3-1-4-8-13-18)16-11-17-21(22)19-14-9-5-2-6-10-15-19/h11,16-19,23H,1-10,12-15H2

Property Name	Value
Molecular Formula	C22H34O1
Molecular Weight	314.26
AlogP	7.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H34O1

Molecular Weight

314.26

AlogP

7.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	14109-13-8
NORMAN SUSDAT
PubChem	84202
ChemSpider	75961.0

Resources

Reference

CAS NUMBER

14109-13-8

NORMAN SUSDAT

PubChem

84202

ChemSpider

75961.0

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

2,6-DICYCLOOCTYLPHENOL

Structure

Physicochemical Descriptors

Cross References