EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20203576

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20203576


InChI Key	AQAKSSZDOPQCQK-UHFFFAOYSA-N
Smiles	CC1(C)CC(C)(C)c2c1cc(C1CCCC1)c(O)c2C1CCCC1
InChI	InChI=1S/C23H34O/c1-22(2)14-23(3,4)20-18(22)13-17(15-9-5-6-10-15)21(24)19(20)16-11-7-8-12-16/h13,15-16,24H,5-12,14H2,1-4H3

InChI Key

AQAKSSZDOPQCQK-UHFFFAOYSA-N

Smiles

CC1(C)CC(C)(C)c2c1cc(C1CCCC1)c(O)c2C1CCCC1

InChI

InChI=1S/C23H34O/c1-22(2)14-23(3,4)20-18(22)13-17(15-9-5-6-10-15)21(24)19(20)16-11-7-8-12-16/h13,15-16,24H,5-12,14H2,1-4H3

Property Name	Value
Molecular Formula	C23H34O1
Molecular Weight	326.26
AlogP	6.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C23H34O1

Molecular Weight

326.26

AlogP

6.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	55035-39-7
NORMAN SUSDAT
PubChem	3016929
ChemSpider	2284774.0

Resources

Reference

CAS NUMBER

55035-39-7

NORMAN SUSDAT

PubChem

3016929

ChemSpider

2284774.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4,6-DICYCLOPENTYL-1,1,3,3-TETRAMETHYLINDAN-5-OL

Structure

Physicochemical Descriptors

Cross References