EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DYC6660ZZ3
EPA CompTox	DTXSID5048051

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DYC6660ZZ3

EPA CompTox

DTXSID5048051


InChI Key	NRAYWXLNSHEHQO-UHFFFAOYSA-N
Smiles	O=S1CCON=C1c1cc2ccccc2s1
InChI	InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2

InChI Key

NRAYWXLNSHEHQO-UHFFFAOYSA-N

Smiles

O=S1CCON=C1c1cc2ccccc2s1

InChI

InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2

Property Name	Value
Molecular Formula	C11H9N1O2S2
Molecular Weight	251.01
AlogP	2.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	38.66
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H9N1O2S2

Molecular Weight

251.01

AlogP

2.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

38.66

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	163269-30-5
NORMAN SUSDAT
FDA SRS	DYC6660ZZ3
PubChem	12040175
ChemSpider	11677299.0

Resources

Reference

CAS NUMBER

163269-30-5

NORMAN SUSDAT

FDA SRS

DYC6660ZZ3

PubChem

12040175

ChemSpider

11677299.0

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

BETHOXAZIN

Structure

Physicochemical Descriptors

Cross References