EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SOA12P041N
EPA CompTox	DTXSID5033757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SOA12P041N

EPA CompTox

DTXSID5033757


InChI Key	YQNQNVDNTFHQSW-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(cccc1)C(=O)Nc1ncc(s1)[N+](=O)[O-]
InChI	InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

InChI Key

YQNQNVDNTFHQSW-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c(cccc1)C(=O)Nc1ncc(s1)[N+](=O)[O-]

InChI

InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

Property Name	Value
Molecular Formula	C12H9N3O5S1
Molecular Weight	307.03
AlogP	2.61
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	114.92
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H9N3O5S1

Molecular Weight

307.03

AlogP

2.61

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

114.92

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	55981-09-4
NORMAN SUSDAT
FDA SRS	SOA12P041N
PubChem	41684
ChemSpider	38037.0

Resources

Reference

CAS NUMBER

55981-09-4

NORMAN SUSDAT

FDA SRS

SOA12P041N

PubChem

41684

ChemSpider

38037.0

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

NITAZOXANIDE

Structure

Physicochemical Descriptors

Cross References