EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	124I3FE35T

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

124I3FE35T


InChI Key	XBJWOGLKABXFJE-UHFFFAOYSA-N
Smiles	CCOC(=O)N1CSC[C@H]1C(O)=O
InChI	InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1

InChI Key

XBJWOGLKABXFJE-UHFFFAOYSA-N

Smiles

CCOC(=O)N1CSC[C@H]1C(O)=O

InChI

InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1

Property Name	Value
Molecular Formula	C7H11N1O4S1
Molecular Weight	205.04
AlogP	0.6
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	66.84
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H11N1O4S1

Molecular Weight

205.04

AlogP

0.6

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

66.84

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	122946-43-4
NORMAN SUSDAT
FDA SRS	124I3FE35T
PubChem	11615393
ChemSpider	9790142.0

Resources

Reference

CAS NUMBER

122946-43-4

NORMAN SUSDAT

FDA SRS

124I3FE35T

PubChem

11615393

ChemSpider

9790142.0

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

TELMESTEINE

Structure

Physicochemical Descriptors

Cross References