EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WE0Q003U63
EPA CompTox	DTXSID90237424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WE0Q003U63

EPA CompTox

DTXSID90237424


InChI Key	MURZXKIEJFJMPP-UHFFFAOYSA-N
Smiles	Cn1cc(CCN)c2cc(CS(=O)(=O)N)ccc12
InChI	InChI=1S/C12H17N3O2S/c1-15-7-10(4-5-13)11-6-9(2-3-12(11)15)8-18(14,16)17/h2-3,6-7H,4-5,8,13H2,1H3,(H2,14,16,17)

InChI Key

MURZXKIEJFJMPP-UHFFFAOYSA-N

Smiles

Cn1cc(CCN)c2cc(CS(=O)(=O)N)ccc12

InChI

InChI=1S/C12H17N3O2S/c1-15-7-10(4-5-13)11-6-9(2-3-12(11)15)8-18(14,16)17/h2-3,6-7H,4-5,8,13H2,1H3,(H2,14,16,17)

Property Name	Value
Molecular Formula	C12H17N3O2S1
Molecular Weight	267.1
AlogP	0.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	91.11
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H17N3O2S1

Molecular Weight

267.1

AlogP

0.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

91.11

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	88919-22-6
NORMAN SUSDAT
FDA SRS	WE0Q003U63
PubChem	9813988
ChemSpider	7989738.0

Resources

Reference

CAS NUMBER

88919-22-6

NORMAN SUSDAT

FDA SRS

WE0Q003U63

PubChem

9813988

ChemSpider

7989738.0

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

DIDESMETHYL SUMATRIPTAN

Structure

Physicochemical Descriptors

Cross References