EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50Z9A3423Z
EPA CompTox	DTXSID9041659

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50Z9A3423Z

EPA CompTox

DTXSID9041659


InChI Key	ADCUEPOHPCPMCE-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(cc1)C#N
InChI	InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)

InChI Key

ADCUEPOHPCPMCE-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(cc1)C#N

InChI

InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)

Property Name	Value
Molecular Formula	C8H5N1O2
Molecular Weight	147.03
AlogP	1.26
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	61.09
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H5N1O2

Molecular Weight

147.03

AlogP

1.26

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

61.09

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	619-65-8
NORMAN SUSDAT
FDA SRS	50Z9A3423Z
PubChem	12087
ChemSpider	11590.0

Resources

Reference

CAS NUMBER

619-65-8

NORMAN SUSDAT

FDA SRS

50Z9A3423Z

PubChem

12087

ChemSpider

11590.0

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-CYANOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References