EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5T4EEW75HJ
EPA CompTox	DTXSID9024934

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5T4EEW75HJ

EPA CompTox

DTXSID9024934


InChI Key	ALIFPGGMJDWMJH-UHFFFAOYSA-N
Smiles	N(N=Nc1ccccc1)c1ccccc1
InChI	InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)

InChI Key

ALIFPGGMJDWMJH-UHFFFAOYSA-N

Smiles

N(N=Nc1ccccc1)c1ccccc1

InChI

InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)

Property Name	Value
Molecular Formula	C12H11N3
Molecular Weight	197.1
AlogP	3.8
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	36.75
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H11N3

Molecular Weight

197.1

AlogP

3.8

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

36.75

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	136-35-6
NORMAN SUSDAT
FDA SRS	5T4EEW75HJ
PubChem	8689
ChemSpider	8365.0

Resources

Reference

CAS NUMBER

136-35-6

NORMAN SUSDAT

FDA SRS

5T4EEW75HJ

PubChem

8689

ChemSpider

8365.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIAZOAMINOBENZENE

Structure

Physicochemical Descriptors

Cross References