EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NZW046NI85
EPA CompTox	DTXSID7046178

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NZW046NI85

EPA CompTox

DTXSID7046178


InChI Key	HLLICFJUWSZHRJ-UHFFFAOYSA-N
Smiles	CCCOc1cc2c(cc1)nc(NC(=O)OC)s2
InChI	InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)

InChI Key

HLLICFJUWSZHRJ-UHFFFAOYSA-N

Smiles

CCCOc1cc2c(cc1)nc(NC(=O)OC)s2

InChI

InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C12H14N2O3S1
Molecular Weight	266.07
AlogP	3.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.94
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H14N2O3S1

Molecular Weight

266.07

AlogP

3.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.94

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	61570-90-9
NORMAN SUSDAT
FDA SRS	NZW046NI85
PubChem	72157
ChemSpider	65130.0

Resources

Reference

CAS NUMBER

61570-90-9

NORMAN SUSDAT

FDA SRS

NZW046NI85

PubChem

72157

ChemSpider

65130.0

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

TIOXIDAZOLE

Structure

Physicochemical Descriptors

Cross References