EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	459AL52KFJ
EPA CompTox	DTXSID4074516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

459AL52KFJ

EPA CompTox

DTXSID4074516


InChI Key	JSIVTKBYJLGBPY-UHFFFAOYSA-N
Smiles	NNC(=O)c1cc(N)ccc1
InChI	InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)

InChI Key

JSIVTKBYJLGBPY-UHFFFAOYSA-N

Smiles

NNC(=O)c1cc(N)ccc1

InChI

InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)

Property Name	Value
Molecular Formula	C7H9N3O1
Molecular Weight	151.07
AlogP	0.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	84.63
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H9N3O1

Molecular Weight

151.07

AlogP

0.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

84.63

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	14062-34-1
NORMAN SUSDAT
FDA SRS	459AL52KFJ
PubChem	84178
ChemSpider	75940.0

Resources

Reference

CAS NUMBER

14062-34-1

NORMAN SUSDAT

FDA SRS

459AL52KFJ

PubChem

84178

ChemSpider

75940.0

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

3-AMINOBENZOYL HYDRAZINE

Structure

Physicochemical Descriptors

Cross References