EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2X319031ZF
EPA CompTox	DTXSID6058188

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2X319031ZF

EPA CompTox

DTXSID6058188


InChI Key	ICWUMLXQKFTJMH-UHFFFAOYSA-N
Smiles	CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl
InChI	InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20)

InChI Key

ICWUMLXQKFTJMH-UHFFFAOYSA-N

Smiles

CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl

InChI

InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20)

Property Name	Value
Molecular Formula	C16H15Cl2N1O3
Molecular Weight	339.04
AlogP	4.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.56
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H15Cl2N1O3

Molecular Weight

339.04

AlogP

4.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

47.56

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	79540-50-4
NORMAN SUSDAT
FDA SRS	2X319031ZF
PubChem	12771065
ChemSpider	10469180.0

Resources

Reference

CAS NUMBER

79540-50-4

NORMAN SUSDAT

FDA SRS

2X319031ZF

PubChem

12771065

ChemSpider

10469180.0

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

ETOBENZANID

Structure

Physicochemical Descriptors

Cross References