EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	318X4QY113
EPA CompTox	DTXSID90870012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

318X4QY113

EPA CompTox

DTXSID90870012


InChI Key	WZBNEZWCNKUOSM-VOTSOKGWSA-N
Smiles	O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChI	InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+

InChI Key

WZBNEZWCNKUOSM-VOTSOKGWSA-N

Smiles

O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1

InChI

InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+

Property Name	Value
Molecular Formula	C18H12Cl2N2O3
Molecular Weight	374.02
AlogP	5.47
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	85.68
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H12Cl2N2O3

Molecular Weight

374.02

AlogP

5.47

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

85.68

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	153436-22-7
NORMAN SUSDAT
FDA SRS	318X4QY113
PubChem	6450546

Resources

Reference

CAS NUMBER

153436-22-7

NORMAN SUSDAT

FDA SRS

318X4QY113

PubChem

6450546

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

GAVESTINEL

Structure

Physicochemical Descriptors

Cross References