EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0KX00L19Q2
EPA CompTox	DTXSID60205993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0KX00L19Q2

EPA CompTox

DTXSID60205993


InChI Key	UGZYFXMSMFMTSM-UHFFFAOYSA-N
Smiles	CCC(=O)Nc1c-2sscc2n(c1=O)C
InChI	InChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)

InChI Key

UGZYFXMSMFMTSM-UHFFFAOYSA-N

Smiles

CCC(=O)Nc1c-2sscc2n(c1=O)C

InChI

InChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)

Property Name	Value
Molecular Formula	C9H10N2O2S2
Molecular Weight	242.02
AlogP	2.61
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.59
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H10N2O2S2

Molecular Weight

242.02

AlogP

2.61

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.59

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	574-95-8
NORMAN SUSDAT
FDA SRS	0KX00L19Q2
PubChem	68460
ChemSpider	61737.0

Resources

Reference

CAS NUMBER

574-95-8

NORMAN SUSDAT

FDA SRS

0KX00L19Q2

PubChem

68460

ChemSpider

61737.0

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

AUREOTHRICIN

Structure

Physicochemical Descriptors

Cross References