EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	199O25Z2BQ
EPA CompTox	DTXSID90861783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

199O25Z2BQ

EPA CompTox

DTXSID90861783


InChI Key	PYWBJEDBESDHNP-UHFFFAOYSA-N
Smiles	CCC(C(CC)c1ccc(O)c(C)c1)c2ccc(O)c(C)c2
InChI	InChI=1S/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3

InChI Key

PYWBJEDBESDHNP-UHFFFAOYSA-N

Smiles

CCC(C(CC)c1ccc(O)c(C)c1)c2ccc(O)c(C)c2

InChI

InChI=1S/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C20H26O2
Molecular Weight	298.19
AlogP	5.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	40.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H26O2

Molecular Weight

298.19

AlogP

5.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

40.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	130-73-4
NORMAN SUSDAT
FDA SRS	199O25Z2BQ

Resources

Reference

CAS NUMBER

130-73-4

NORMAN SUSDAT

FDA SRS

199O25Z2BQ

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

METHESTROL

Structure

Physicochemical Descriptors

Cross References