EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	20C42PA69Y
EPA CompTox	DTXSID2060200

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

20C42PA69Y

EPA CompTox

DTXSID2060200


InChI Key	KNVQTRVKSOEHPU-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccccc1Cl
InChI	InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)

InChI Key

KNVQTRVKSOEHPU-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccccc1Cl

InChI

InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H8Cl1N1O1
Molecular Weight	169.03
AlogP	2.95
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8Cl1N1O1

Molecular Weight

169.03

AlogP

2.95

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	533-17-5
NORMAN SUSDAT
FDA SRS	20C42PA69Y
PubChem	10777
ChemSpider	10322.0

Resources

Reference

CAS NUMBER

533-17-5

NORMAN SUSDAT

FDA SRS

20C42PA69Y

PubChem

10777

ChemSpider

10322.0

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

ACETAMIDE, N-(2-CHLOROPHENYL)-

Structure

Physicochemical Descriptors

Cross References