EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2H42W1O4O2
EPA CompTox	DTXSID0046272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2H42W1O4O2

EPA CompTox

DTXSID0046272


InChI Key	VBIZUNYMJSPHBH-OQLLNIDSSA-N
Smiles	OC1=C(C=NNC(=O)C2=CC=NC=C2)C=CC=C1
InChI	InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+

InChI Key

VBIZUNYMJSPHBH-OQLLNIDSSA-N

Smiles

OC1=C(C=NNC(=O)C2=CC=NC=C2)C=CC=C1

InChI

InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+

Property Name	Value
Molecular Formula	C13H11N3O2
Molecular Weight	241.09
AlogP	1.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	74.58
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H11N3O2

Molecular Weight

241.09

AlogP

1.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

74.58

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	495-84-1
NORMAN SUSDAT
FDA SRS	2H42W1O4O2
PubChem	135400471
ChemSpider	10439927.0

Resources

Reference

CAS NUMBER

495-84-1

NORMAN SUSDAT

FDA SRS

2H42W1O4O2

PubChem

135400471

ChemSpider

10439927.0

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

SALINAZID

Structure

Physicochemical Descriptors

Cross References