EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y9FY4BD73M
EPA CompTox	DTXSID60197622

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y9FY4BD73M

EPA CompTox

DTXSID60197622


InChI Key	ILMHAGCURJPNRZ-UHFFFAOYSA-N
Smiles	COc1cc2c(cc1)nc[nH]2
InChI	InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

InChI Key

ILMHAGCURJPNRZ-UHFFFAOYSA-N

Smiles

COc1cc2c(cc1)nc[nH]2

InChI

InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H8N2O1
Molecular Weight	148.06
AlogP	1.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.91
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8N2O1

Molecular Weight

148.06

AlogP

1.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.91

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4887-80-3
NORMAN SUSDAT
FDA SRS	Y9FY4BD73M
PubChem	78598
ChemSpider	70955.0

Resources

Reference

CAS NUMBER

4887-80-3

NORMAN SUSDAT

FDA SRS

Y9FY4BD73M

PubChem

78598

ChemSpider

70955.0

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

5-METHOXY-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References