EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AFI9JB57H3
EPA CompTox	DTXSID7060629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AFI9JB57H3

EPA CompTox

DTXSID7060629


InChI Key	ZJRCIQAMTAINCB-UHFFFAOYSA-N
Smiles	O=C(CC#N)c1ccccc1
InChI	InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

ZJRCIQAMTAINCB-UHFFFAOYSA-N

Smiles

O=C(CC#N)c1ccccc1

InChI

InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2

Property Name	Value
Molecular Formula	C9H7N1O1
Molecular Weight	145.05
AlogP	1.78
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.86
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H7N1O1

Molecular Weight

145.05

AlogP

1.78

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.86

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	614-16-4
NORMAN SUSDAT
FDA SRS	AFI9JB57H3
PubChem	64799
ChemSpider	58331.0

Resources

Reference

CAS NUMBER

614-16-4

NORMAN SUSDAT

FDA SRS

AFI9JB57H3

PubChem

64799

ChemSpider

58331.0

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

BENZENEPROPANENITRILE, .BETA.-OXO-

Structure

Physicochemical Descriptors

Cross References