EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8LZ4PT9DUU
EPA CompTox	DTXSID40178777

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8LZ4PT9DUU

EPA CompTox

DTXSID40178777


InChI Key	CQFSGSFSOWEIGO-UHFFFAOYSA-N
Smiles	OCCCc1nc2c([nH]1)cccc2
InChI	InChI=1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)

InChI Key

CQFSGSFSOWEIGO-UHFFFAOYSA-N

Smiles

OCCCc1nc2c([nH]1)cccc2

InChI

InChI=1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)

Property Name	Value
Molecular Formula	C10H12N2O1
Molecular Weight	176.09
AlogP	1.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	48.91
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12N2O1

Molecular Weight

176.09

AlogP

1.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

48.91

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2403-66-9
NORMAN SUSDAT
FDA SRS	8LZ4PT9DUU
PubChem	75470
ChemSpider	67999.0

Resources

Reference

CAS NUMBER

2403-66-9

NORMAN SUSDAT

FDA SRS

8LZ4PT9DUU

PubChem

75470

ChemSpider

67999.0

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

2-BENZIMIDAZOLEPROPANOL

Structure

Physicochemical Descriptors

Cross References