EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZPZ473F40K
EPA CompTox	DTXSID10179216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZPZ473F40K

EPA CompTox

DTXSID10179216


InChI Key	AGUNEISBPXQOPA-UHFFFAOYSA-N
Smiles	CC12CCC3C(C1CCC2(C)O)CCC4=C(C(=O)C=CC34C)Cl
InChI	InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3

InChI Key

AGUNEISBPXQOPA-UHFFFAOYSA-N

Smiles

CC12CCC3C(C1CCC2(C)O)CCC4=C(C(=O)C=CC34C)Cl

InChI

InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3

Property Name	Value
Molecular Formula	C20H27ClO2
Molecular Weight	334.17
AlogP	4.61
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H27ClO2

Molecular Weight

334.17

AlogP

4.61

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2446-23-3
NORMAN SUSDAT
FDA SRS	ZPZ473F40K

Resources

Reference

CAS NUMBER

2446-23-3

NORMAN SUSDAT

FDA SRS

ZPZ473F40K

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

DEHYDROCHLOROMETHYLTESTOSTERONE

Structure

Physicochemical Descriptors

Cross References