EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	780ZZX4P14
EPA CompTox	DTXSID00234702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

780ZZX4P14

EPA CompTox

DTXSID00234702


InChI Key	XYGMEFJSKQEBTO-KUJXMBTLSA-N
Smiles	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1

InChI Key

XYGMEFJSKQEBTO-KUJXMBTLSA-N

Smiles

CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1

Property Name	Value
Molecular Formula	C21H29Cl1O3
Molecular Weight	364.18
AlogP	5.02
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H29Cl1O3

Molecular Weight

364.18

AlogP

5.02

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	855-19-6
NORMAN SUSDAT
FDA SRS	780ZZX4P14
PubChem	13327
ChemSpider	12762.0

Resources

Reference

CAS NUMBER

855-19-6

NORMAN SUSDAT

FDA SRS

780ZZX4P14

PubChem

13327

ChemSpider

12762.0

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

CLOSTEBOL ACETATE

Structure

Physicochemical Descriptors

Cross References