EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CX4HYQ9P3J
EPA CompTox	DTXSID20189225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CX4HYQ9P3J

EPA CompTox

DTXSID20189225


InChI Key	UFKRTEWFEYWIHD-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(cc1)C#N
InChI	InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)

InChI Key

UFKRTEWFEYWIHD-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(cc1)C#N

InChI

InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H8N2O1
Molecular Weight	160.06
AlogP	2.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	56.38
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H8N2O1

Molecular Weight

160.06

AlogP

2.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

56.38

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	35704-19-9
NORMAN SUSDAT
FDA SRS	CX4HYQ9P3J
PubChem	37256
ChemSpider	34195.0

Resources

Reference

CAS NUMBER

35704-19-9

NORMAN SUSDAT

FDA SRS

CX4HYQ9P3J

PubChem

37256

ChemSpider

34195.0

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

4-CYANOACETANILIDE

Structure

Physicochemical Descriptors

Cross References