EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	01L3E93T4C
EPA CompTox	DTXSID20204508

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

01L3E93T4C

EPA CompTox

DTXSID20204508


InChI Key	UMRURYMAPMZKQO-UEUKMHFTSA-N
Smiles	C[C@@H]1C[C@H]2C3C[C@H](Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@H]1C(C)=O
InChI	InChI=1S/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15?,16+,17+,19+,20-,21?,22?/m1/s1

InChI Key

UMRURYMAPMZKQO-UEUKMHFTSA-N

Smiles

C[C@@H]1C[C@H]2C3C[C@H](Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@H]1C(C)=O

InChI

InChI=1S/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15?,16+,17+,19+,20-,21?,22?/m1/s1

Property Name	Value
Molecular Formula	C22H31Cl1O2
Molecular Weight	362.2
AlogP	5.19
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H31Cl1O2

Molecular Weight

362.2

AlogP

5.19

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	5591-27-5
NORMAN SUSDAT
FDA SRS	01L3E93T4C

Resources

Reference

CAS NUMBER

5591-27-5

NORMAN SUSDAT

FDA SRS

01L3E93T4C

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

CLOMETERONE

Structure

Physicochemical Descriptors

Cross References