EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5B6RP9K465
EPA CompTox	DTXSID9066253

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5B6RP9K465

EPA CompTox

DTXSID9066253


InChI Key	FLLVVAHFEBGZKD-UHFFFAOYSA-N
Smiles	Clc1ccc(NC(=O)CC#N)cc1
InChI	InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)

InChI Key

FLLVVAHFEBGZKD-UHFFFAOYSA-N

Smiles

Clc1ccc(NC(=O)CC#N)cc1

InChI

InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)

Property Name	Value
Molecular Formula	C9H7Cl1N2O1
Molecular Weight	194.02
AlogP	2.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	52.89
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7Cl1N2O1

Molecular Weight

194.02

AlogP

2.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

52.89

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	17722-17-7
NORMAN SUSDAT
FDA SRS	5B6RP9K465
PubChem	87269
ChemSpider	78725.0

Resources

Reference

CAS NUMBER

17722-17-7

NORMAN SUSDAT

FDA SRS

5B6RP9K465

PubChem

87269

ChemSpider

78725.0

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-(4-CHLOROPHENYL)-2-CYANO-

Structure

Physicochemical Descriptors

Cross References