EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PR848LV4J3
EPA CompTox	DTXSID40239837

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PR848LV4J3

EPA CompTox

DTXSID40239837


InChI Key	OHUBRCRQNDCACB-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(C2CCCC2)c(O)c(c1)C1CCCC1
InChI	InChI=1S/C20H30O/c1-20(2,3)16-12-17(14-8-4-5-9-14)19(21)18(13-16)15-10-6-7-11-15/h12-15,21H,4-11H2,1-3H3

InChI Key

OHUBRCRQNDCACB-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(C2CCCC2)c(O)c(c1)C1CCCC1

InChI

InChI=1S/C20H30O/c1-20(2,3)16-12-17(14-8-4-5-9-14)19(21)18(13-16)15-10-6-7-11-15/h12-15,21H,4-11H2,1-3H3

Property Name	Value
Molecular Formula	C20H30O1
Molecular Weight	286.23
AlogP	6.0
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

C20H30O1

Molecular Weight

286.23

AlogP

6.0

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	93892-39-8
NORMAN SUSDAT
FDA SRS	PR848LV4J3
PubChem	3022775
ChemSpider	2289192.0

Resources

Reference

CAS NUMBER

93892-39-8

NORMAN SUSDAT

FDA SRS

PR848LV4J3

PubChem

3022775

ChemSpider

2289192.0

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-TERT-BUTYL-2,6-DICYCLOPENTYLPHENOL

Structure

Physicochemical Descriptors

Cross References