EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	79R3ZF226Y
EPA CompTox	DTXSID5021128

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

79R3ZF226Y

EPA CompTox

DTXSID5021128


InChI Key	LLROQAGEAVDYFP-UHFFFAOYSA-N
Smiles	CN(C)N=Nc1ccccc1
InChI	InChI=1S/C8H11N3/c1-11(2)10-9-8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-

InChI Key

LLROQAGEAVDYFP-UHFFFAOYSA-N

Smiles

CN(C)N=Nc1ccccc1

InChI

InChI=1S/C8H11N3/c1-11(2)10-9-8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-

Property Name	Value
Molecular Formula	C8H11N3
Molecular Weight	149.1
AlogP	2.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	27.96
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H11N3

Molecular Weight

149.1

AlogP

2.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

27.96

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	7227-91-0
NORMAN SUSDAT
FDA SRS	79R3ZF226Y
PubChem	23654
ChemSpider	22117.0

Resources

Reference

CAS NUMBER

7227-91-0

NORMAN SUSDAT

FDA SRS

79R3ZF226Y

PubChem

23654

ChemSpider

22117.0

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

1-PHENYL-3,3-DIMETHYLTRIAZENE

Structure

Physicochemical Descriptors

Cross References