EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T63VBY3AYH
EPA CompTox	DTXSID10165639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T63VBY3AYH

EPA CompTox

DTXSID10165639


InChI Key	DDIIAJRLFATEEE-UHFFFAOYSA-N
Smiles	CN1C(=O)c2c(cccc2)S1(=O)=O
InChI	InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3

InChI Key

DDIIAJRLFATEEE-UHFFFAOYSA-N

Smiles

CN1C(=O)c2c(cccc2)S1(=O)=O

InChI

InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3

Property Name	Value
Molecular Formula	C8H7N1O3S1
Molecular Weight	197.01
AlogP	0.46
Hydrogen Bond Acceptor	3.0
Polar Surface Area	54.45
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7N1O3S1

Molecular Weight

197.01

AlogP

0.46

Hydrogen Bond Acceptor

3.0

Polar Surface Area

54.45

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	15448-99-4
NORMAN SUSDAT
FDA SRS	T63VBY3AYH
PubChem	27290
ChemSpider	25399.0

Resources

Reference

CAS NUMBER

15448-99-4

NORMAN SUSDAT

FDA SRS

T63VBY3AYH

PubChem

27290

ChemSpider

25399.0

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, 23^rd March 2026

N-METHYLSACCHARIN

Structure

Physicochemical Descriptors

Cross References