EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9SZ34H8DY7
EPA CompTox	DTXSID70197552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9SZ34H8DY7

EPA CompTox

DTXSID70197552


InChI Key	IAJLTMBBAVVMQO-UHFFFAOYSA-N
Smiles	OCc1nc2c([nH]1)cccc2
InChI	InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)

InChI Key

IAJLTMBBAVVMQO-UHFFFAOYSA-N

Smiles

OCc1nc2c([nH]1)cccc2

InChI

InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)

Property Name	Value
Molecular Formula	C8H8N2O1
Molecular Weight	148.06
AlogP	1.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	48.91
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8N2O1

Molecular Weight

148.06

AlogP

1.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

48.91

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4856-97-7
NORMAN SUSDAT
FDA SRS	9SZ34H8DY7
PubChem	78569
ChemSpider	70929.0

Resources

Reference

CAS NUMBER

4856-97-7

NORMAN SUSDAT

FDA SRS

9SZ34H8DY7

PubChem

78569

ChemSpider

70929.0

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...

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Last update: Monday, 3 November 2025

2-(HYDROXYMETHYL)-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References