EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IV4WQG1FBA
EPA CompTox	DTXSID9067643

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IV4WQG1FBA

EPA CompTox

DTXSID9067643


InChI Key	JLQBRVRLOLTDGE-UHFFFAOYSA-N
Smiles	OC1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2
InChI	InChI=1/C12H9N3O2/c16-8-5-6-12(17)11(7-8)15-13-9-3-1-2-4-10(9)14-15/h1-7,16-17H

InChI Key

JLQBRVRLOLTDGE-UHFFFAOYSA-N

Smiles

OC1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2

InChI

InChI=1/C12H9N3O2/c16-8-5-6-12(17)11(7-8)15-13-9-3-1-2-4-10(9)14-15/h1-7,16-17H

Property Name	Value
Molecular Formula	C12H9N3O2
Molecular Weight	227.07
AlogP	1.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	71.17
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H9N3O2

Molecular Weight

227.07

AlogP

1.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

71.17

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	31701-42-5
NORMAN SUSDAT
FDA SRS	IV4WQG1FBA
PubChem	100816

Resources

Reference

CAS NUMBER

31701-42-5

NORMAN SUSDAT

FDA SRS

IV4WQG1FBA

PubChem

100816

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

1,4-BENZENEDIOL, 2-(2H-BENZOTRIAZOL-2-YL)-

Structure

Physicochemical Descriptors

Cross References