EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6Z3ZDE7V66
EPA CompTox	DTXSID60193826

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6Z3ZDE7V66

EPA CompTox

DTXSID60193826


InChI Key	KVHOGDSCPNRSLD-UHFFFAOYSA-N
Smiles	OC(=O)Cc1c(CN=[N+]=[N-])cccc1
InChI	InChI=1S/C9H9N3O2/c10-12-11-6-8-4-2-1-3-7(8)5-9(13)14/h1-4H,5-6H2,(H,13,14)

InChI Key

KVHOGDSCPNRSLD-UHFFFAOYSA-N

Smiles

OC(=O)Cc1c(CN=[N+]=[N-])cccc1

InChI

InChI=1S/C9H9N3O2/c10-12-11-6-8-4-2-1-3-7(8)5-9(13)14/h1-4H,5-6H2,(H,13,14)

Property Name	Value
Molecular Formula	C9H9N3O2
Molecular Weight	191.07
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	86.06
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9N3O2

Molecular Weight

191.07

AlogP

2.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

86.06

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	40851-64-7
NORMAN SUSDAT
FDA SRS	6Z3ZDE7V66
PubChem	3016229
ChemSpider	2284212.0

Resources

Reference

CAS NUMBER

40851-64-7

NORMAN SUSDAT

FDA SRS

6Z3ZDE7V66

PubChem

3016229

ChemSpider

2284212.0

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

(2-(AZIDOMETHYL)PHENYL)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References