EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CL7WW3936H
EPA CompTox	DTXSID50230850

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CL7WW3936H

EPA CompTox

DTXSID50230850


InChI Key	MCSLBZGLEIGWTI-UHFFFAOYSA-N
Smiles	CC(=O)NC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChI	InChI=1S/C16H12Cl5NO/c1-10(23)22-15(16(19,20)21,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9H,1H3,(H,22,23)

InChI Key

MCSLBZGLEIGWTI-UHFFFAOYSA-N

Smiles

CC(=O)NC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl

InChI

InChI=1S/C16H12Cl5NO/c1-10(23)22-15(16(19,20)21,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9H,1H3,(H,22,23)

Property Name	Value
Molecular Formula	C16H12Cl5N1O1
Molecular Weight	408.94
AlogP	6.58
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.59
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H12Cl5N1O1

Molecular Weight

408.94

AlogP

6.58

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.59

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	81012-95-5
NORMAN SUSDAT
FDA SRS	CL7WW3936H
PubChem	96883
ChemSpider	87476.0

Resources

Reference

CAS NUMBER

81012-95-5

NORMAN SUSDAT

FDA SRS

CL7WW3936H

PubChem

96883

ChemSpider

87476.0

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

N-(2,2,2-TRICHLORO-1,1-BIS(4-CHLOROPHENYL)ETHYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References