EcoDrugPlus


Keyword(s):	Surfactants ; Persistent mobile and Toxic Substances ; Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	86110UXM5Y
EPA CompTox	DTXSID6020147

Keyword(s):

Surfactants ; Persistent mobile and Toxic Substances ; Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

86110UXM5Y

EPA CompTox

DTXSID6020147


InChI Key	QRUDEWIWKLJBPS-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)NN=N2
InChI	InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChI Key

QRUDEWIWKLJBPS-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)NN=N2

InChI

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

Property Name	Value
Molecular Formula	C6H5N3
Molecular Weight	119.05
AlogP	0.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.57
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H5N3

Molecular Weight

119.05

AlogP

0.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.57

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	95-14-7
NORMAN SUSDAT
FDA SRS	86110UXM5Y
PubChem	7220
ChemSpider	6950.0

Resources

Reference

CAS NUMBER

95-14-7

NORMAN SUSDAT

FDA SRS

86110UXM5Y

PubChem

7220

ChemSpider

6950.0

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

1,2,3-BENZOTRIAZOLE

Structure

Physicochemical Descriptors

Cross References