EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P5T6BYS22Y
EPA CompTox	DTXSID40166154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P5T6BYS22Y

EPA CompTox

DTXSID40166154


InChI Key	UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Smiles	CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChI	InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

InChI Key

UAWXGRJVZSAUSZ-UHFFFAOYSA-N

Smiles

CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1

InChI

InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

Property Name	Value
Molecular Formula	C23H22ClNO2
Molecular Weight	379.13
AlogP	5.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	42.23
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H22ClNO2

Molecular Weight

379.13

AlogP

5.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

42.23

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	156897-06-2
NORMAN SUSDAT
FDA SRS	P5T6BYS22Y
PubChem	133021

Resources

Reference

CAS NUMBER

156897-06-2

NORMAN SUSDAT

FDA SRS

P5T6BYS22Y

PubChem

133021

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

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Structure

Physicochemical Descriptors

Cross References