EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0NOY894QRB
EPA CompTox	DTXSID00868127

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0NOY894QRB

EPA CompTox

DTXSID00868127


InChI Key	JNYSEDHQJCOWQU-UHFFFAOYSA-N
Smiles	CC(C(=O)NCC(=O)O)SC(=O)c1cccs1
InChI	InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/t6-/m0/s1

InChI Key

JNYSEDHQJCOWQU-UHFFFAOYSA-N

Smiles

CC(C(=O)NCC(=O)O)SC(=O)c1cccs1

InChI

InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/t6-/m0/s1

Property Name	Value
Molecular Formula	C10H11N1O4S2
Molecular Weight	273.01
AlogP	2.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	86.96
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H11N1O4S2

Molecular Weight

273.01

AlogP

2.05

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

86.96

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	72324-18-6
NORMAN SUSDAT
FDA SRS	0NOY894QRB
PubChem	54120
ChemSpider	48889.0

Resources

Reference

CAS NUMBER

72324-18-6

NORMAN SUSDAT

FDA SRS

0NOY894QRB

PubChem

54120

ChemSpider

48889.0

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

STEPRONIN

Structure

Physicochemical Descriptors

Cross References