EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0I88K7V2TF
EPA CompTox	DTXSID60173865

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0I88K7V2TF

EPA CompTox

DTXSID60173865


InChI Key	WZTUZRFSDWXDRM-UHFFFAOYSA-N
Smiles	CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(O)CCC4(C)C3CCC12C
InChI	InChI=1S/C21H29ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,13-16,24-25H,4-9H2,1-3H3

InChI Key

WZTUZRFSDWXDRM-UHFFFAOYSA-N

Smiles

CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(O)CCC4(C)C3CCC12C

InChI

InChI=1S/C21H29ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,13-16,24-25H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C21H29Cl1O3
Molecular Weight	364.18
AlogP	3.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	57.53
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H29Cl1O3

Molecular Weight

364.18

AlogP

3.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

57.53

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	20047-75-0
NORMAN SUSDAT
FDA SRS	0I88K7V2TF

Resources

Reference

CAS NUMBER

20047-75-0

NORMAN SUSDAT

FDA SRS

0I88K7V2TF

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

CLOGESTONE

Structure

Physicochemical Descriptors

Cross References