EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	48HX5D6MVV
EPA CompTox	DTXSID00240565

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

48HX5D6MVV

EPA CompTox

DTXSID00240565


InChI Key	HUUAMQCGSPKFSI-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(OC(=S)N(C)C)cc1O
InChI	InChI=1S/C11H13NO4S/c1-12(2)11(17)16-7-4-5-8(9(13)6-7)10(14)15-3/h4-6,13H,1-3H3

InChI Key

HUUAMQCGSPKFSI-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(OC(=S)N(C)C)cc1O

InChI

InChI=1S/C11H13NO4S/c1-12(2)11(17)16-7-4-5-8(9(13)6-7)10(14)15-3/h4-6,13H,1-3H3

Property Name	Value
Molecular Formula	C11H13N1O4S1
Molecular Weight	255.06
AlogP	1.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H13N1O4S1

Molecular Weight

255.06

AlogP

1.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94108-13-1
NORMAN SUSDAT
FDA SRS	48HX5D6MVV
PubChem	3023552
ChemSpider	2289716.0

Resources

Reference

CAS NUMBER

94108-13-1

NORMAN SUSDAT

FDA SRS

48HX5D6MVV

PubChem

3023552

ChemSpider

2289716.0

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

METHYL 4-((DIMETHYLAMINO)THIOXOMETHOXY)SALICYLATE

Structure

Physicochemical Descriptors

Cross References