EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W72HN35PDJ
EPA CompTox	DTXSID40186791

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W72HN35PDJ

EPA CompTox

DTXSID40186791


InChI Key	DQOSJWYZDQIMGM-UHFFFAOYSA-N
Smiles	O=Cc1nc2c([nH]1)cccc2
InChI	InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)

InChI Key

DQOSJWYZDQIMGM-UHFFFAOYSA-N

Smiles

O=Cc1nc2c([nH]1)cccc2

InChI

InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)

Property Name	Value
Molecular Formula	C8H6N2O1
Molecular Weight	146.05
AlogP	1.38
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	45.75
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H6N2O1

Molecular Weight

146.05

AlogP

1.38

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

45.75

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3314-30-5
NORMAN SUSDAT
FDA SRS	W72HN35PDJ
PubChem	76826
ChemSpider	69281.0

Resources

Reference

CAS NUMBER

3314-30-5

NORMAN SUSDAT

FDA SRS

W72HN35PDJ

PubChem

76826

ChemSpider

69281.0

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

1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE

Structure

Physicochemical Descriptors

Cross References