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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Number of Rotational Bond	0.0
Polar Surface Area	41.57
Molecular species	None
Aromatic Rings	2.0
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

Number of Rotational Bond

0.0

Polar Surface Area

41.57

Molecular species

None

Aromatic Rings

2.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,2,3-BENZOTRIAZOLE

Structure

Physicochemical Descriptors

Cross References