EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5K7EB5JS34
EPA CompTox	DTXSID30222859

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5K7EB5JS34

EPA CompTox

DTXSID30222859


InChI Key	MXVUQONAJMUUHG-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)OCCC[N+]#[C-]
InChI	InChI=1S/C11H17NO3S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-8-12-2/h4-7,12H,3,8-9H2,1-2H3

InChI Key

MXVUQONAJMUUHG-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)OCCC[N+]#[C-]

InChI

InChI=1S/C11H17NO3S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-8-12-2/h4-7,12H,3,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C11H17N1O3S1
Molecular Weight	243.09
AlogP	1.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	55.4
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H17N1O3S1

Molecular Weight

243.09

AlogP

1.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

55.4

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	72548-55-1
NORMAN SUSDAT
FDA SRS	5K7EB5JS34
PubChem	5743615
ChemSpider	4675428.0

Resources

Reference

CAS NUMBER

72548-55-1

NORMAN SUSDAT

FDA SRS

5K7EB5JS34

PubChem

5743615

ChemSpider

4675428.0

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

3-ISOCYANOPROPYL TOLUENE-P-SULPHONATE

Structure

Physicochemical Descriptors

Cross References