EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3P9UG7V78S
EPA CompTox	DTXSID90184424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3P9UG7V78S

EPA CompTox

DTXSID90184424


InChI Key	FUKWTMJZHKZKFA-UHFFFAOYSA-N
Smiles	NC(=O)c1ccc(cc1)C#N
InChI	InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11)

InChI Key

FUKWTMJZHKZKFA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11)

Property Name	Value
Molecular Formula	C8H6N2O1
Molecular Weight	146.05
AlogP	0.66
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	66.88
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H6N2O1

Molecular Weight

146.05

AlogP

0.66

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

66.88

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3034-34-2
NORMAN SUSDAT
FDA SRS	3P9UG7V78S
PubChem	76427
ChemSpider	68899.0

Resources

Reference

CAS NUMBER

3034-34-2

NORMAN SUSDAT

FDA SRS

3P9UG7V78S

PubChem

76427

ChemSpider

68899.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

P-CYANOBENZAMIDE

Structure

Physicochemical Descriptors

Cross References