EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JP56V79AFJ
EPA CompTox	DTXSID0058198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JP56V79AFJ

EPA CompTox

DTXSID0058198


InChI Key	BDQWWOHKFDSADC-UHFFFAOYSA-N
Smiles	CC(Oc1ccc(Cl)c(C)c1Cl)C(=O)Nc1ccccc1
InChI	InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)

InChI Key

BDQWWOHKFDSADC-UHFFFAOYSA-N

Smiles

CC(Oc1ccc(Cl)c(C)c1Cl)C(=O)Nc1ccccc1

InChI

InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)

Property Name	Value
Molecular Formula	C16H15Cl2N1O2
Molecular Weight	323.05
AlogP	5.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	41.82
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H15Cl2N1O2

Molecular Weight

323.05

AlogP

5.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

41.82

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84496-56-0
NORMAN SUSDAT
FDA SRS	JP56V79AFJ
PubChem	93482
ChemSpider	84386.0

Resources

Reference

CAS NUMBER

84496-56-0

NORMAN SUSDAT

FDA SRS

JP56V79AFJ

PubChem

93482

ChemSpider

84386.0

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

CLOMEPROP

Structure

Physicochemical Descriptors

Cross References