EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10881049

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10881049


InChI Key	GUOVBFFLXKJFEE-UHFFFAOYSA-N
Smiles	c1cc2c(cc1C(=O)O)nn[nH]2
InChI	InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)

InChI Key

GUOVBFFLXKJFEE-UHFFFAOYSA-N

Smiles

c1cc2c(cc1C(=O)O)nn[nH]2

InChI

InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)

Property Name	Value
Molecular Formula	C7H5N3O2
Molecular Weight	163.04
AlogP	0.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	78.87
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H5N3O2

Molecular Weight

163.04

AlogP

0.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

78.87

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	23814-12-2
NORMAN SUSDAT
PubChem	72917
ChemSpider	65749.0

Resources

Reference

CAS NUMBER

23814-12-2

NORMAN SUSDAT

PubChem

72917

ChemSpider

65749.0

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

1H-BENZOTRIAZOLE-5-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References