EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8I82W3V5ZY
EPA CompTox	DTXSID7041912

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8I82W3V5ZY

EPA CompTox

DTXSID7041912


InChI Key	YHDXOFFTMOZZPE-UHFFFAOYSA-N
Smiles	CCC(CCOc1ccc(CC)cc1)CCC1OC1(C)CC
InChI	InChI=1S/C20H32O2/c1-5-16-8-11-18(12-9-16)21-15-14-17(6-2)10-13-19-20(4,7-3)22-19/h8-9,11-12,17,19H,5-7,10,13-15H2,1-4H3

InChI Key

YHDXOFFTMOZZPE-UHFFFAOYSA-N

Smiles

CCC(CCOc1ccc(CC)cc1)CCC1OC1(C)CC

InChI

InChI=1S/C20H32O2/c1-5-16-8-11-18(12-9-16)21-15-14-17(6-2)10-13-19-20(4,7-3)22-19/h8-9,11-12,17,19H,5-7,10,13-15H2,1-4H3

Property Name	Value
Molecular Formula	C20H32O2
Molecular Weight	304.24
AlogP	5.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	21.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H32O2

Molecular Weight

304.24

AlogP

5.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

21.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	57342-02-6
NORMAN SUSDAT
FDA SRS	8I82W3V5ZY
PubChem	42272
ChemSpider	38551.0

Resources

Reference

CAS NUMBER

57342-02-6

NORMAN SUSDAT

FDA SRS

8I82W3V5ZY

PubChem

42272

ChemSpider

38551.0

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

EPOFENONANE

Structure

Physicochemical Descriptors

Cross References