EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V7O53S50SN
EPA CompTox	DTXSID30183436

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V7O53S50SN

EPA CompTox

DTXSID30183436


InChI Key	IUJQOUHDFKALCY-UHFFFAOYSA-N
Smiles	Clc1cc2c(NCCC(=O)N2c2ccccc2)cc1
InChI	InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2

InChI Key

IUJQOUHDFKALCY-UHFFFAOYSA-N

Smiles

Clc1cc2c(NCCC(=O)N2c2ccccc2)cc1

InChI

InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2

Property Name	Value
Molecular Formula	C15H13Cl1N2O1
Molecular Weight	272.07
AlogP	3.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.34
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H13Cl1N2O1

Molecular Weight

272.07

AlogP

3.82

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.34

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	29176-29-2
NORMAN SUSDAT
FDA SRS	V7O53S50SN
PubChem	71709
ChemSpider	64759.0

Resources

Reference

CAS NUMBER

29176-29-2

NORMAN SUSDAT

FDA SRS

V7O53S50SN

PubChem

71709

ChemSpider

64759.0

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

LOFENDAZAM

Structure

Physicochemical Descriptors

Cross References