EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60202109

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60202109


InChI Key	PNKCDJAMDKYWQY-UHFFFAOYSA-N
Smiles	CC(C)CCCCCc1c(CCCCCC(C)C)c(O)ccc1O
InChI	InChI=1S/C22H38O2/c1-17(2)11-7-5-9-13-19-20(22(24)16-15-21(19)23)14-10-6-8-12-18(3)4/h15-18,23-24H,5-14H2,1-4H3

InChI Key

PNKCDJAMDKYWQY-UHFFFAOYSA-N

Smiles

CC(C)CCCCCc1c(CCCCCC(C)C)c(O)ccc1O

InChI

InChI=1S/C22H38O2/c1-17(2)11-7-5-9-13-19-20(22(24)16-15-21(19)23)14-10-6-8-12-18(3)4/h15-18,23-24H,5-14H2,1-4H3

Property Name	Value
Molecular Formula	C22H38O2
Molecular Weight	334.29
AlogP	6.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	40.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H38O2

Molecular Weight

334.29

AlogP

6.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

40.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	53823-28-2
NORMAN SUSDAT
PubChem	6452897
ChemSpider	4955310.0

Resources

Reference

CAS NUMBER

53823-28-2

NORMAN SUSDAT

PubChem

6452897

ChemSpider

4955310.0

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

DIISOOCTYLHYDROQUINONE

Structure

Physicochemical Descriptors

Cross References