EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BVT7729WL5
EPA CompTox	DTXSID40240564

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BVT7729WL5

EPA CompTox

DTXSID40240564


InChI Key	GEHCHPPPQGTLNE-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(OC(C)=O)C=C(OC(=S)N(C)C)C=C1
InChI	InChI=1S/C13H15NO5S/c1-8(15)18-11-7-9(19-13(20)14(2)3)5-6-10(11)12(16)17-4/h5-7H,1-4H3

InChI Key

GEHCHPPPQGTLNE-UHFFFAOYSA-N

Smiles

COC(=O)C1=C(OC(C)=O)C=C(OC(=S)N(C)C)C=C1

InChI

InChI=1S/C13H15NO5S/c1-8(15)18-11-7-9(19-13(20)14(2)3)5-6-10(11)12(16)17-4/h5-7H,1-4H3

Property Name	Value
Molecular Formula	C13H15N1O5S1
Molecular Weight	297.07
AlogP	1.62
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	65.07
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H15N1O5S1

Molecular Weight

297.07

AlogP

1.62

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

65.07

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94108-12-0
NORMAN SUSDAT
FDA SRS	BVT7729WL5
PubChem	11971265
ChemSpider	10144646.0

Resources

Reference

CAS NUMBER

94108-12-0

NORMAN SUSDAT

FDA SRS

BVT7729WL5

PubChem

11971265

ChemSpider

10144646.0

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)-O-ACETYLSALICYLATE

Structure

Physicochemical Descriptors

Cross References