EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D2V69QDG5D
EPA CompTox	DTXSID6068696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D2V69QDG5D

EPA CompTox

DTXSID6068696


InChI Key	FGLWJZIQGDRVHX-UHFFFAOYSA-N
Smiles	O=S(=O)([O-])CCC[N+]=1C=2C=C(Cl)C=CC2OC1C
InChI	InChI=1/C11H12ClNO4S/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3

InChI Key

FGLWJZIQGDRVHX-UHFFFAOYSA-N

Smiles

O=S(=O)([O-])CCC[N+]=1C=2C=C(Cl)C=CC2OC1C

InChI

InChI=1/C11H12ClNO4S/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3

Property Name	Value
Molecular Formula	C11H13ClNO4S
Molecular Weight	289.02
AlogP	2.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	73.43
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H13ClNO4S

Molecular Weight

289.02

AlogP

2.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

73.43

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	51981-33-0
NORMAN SUSDAT
FDA SRS	D2V69QDG5D
PubChem	104039

Resources

Reference

CAS NUMBER

51981-33-0

NORMAN SUSDAT

FDA SRS

D2V69QDG5D

PubChem

104039

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

5-CHLORO-2-METHYL-3-(3-SULPHONATOPROPYL)BENZOXAZOLIUM

Structure

Physicochemical Descriptors

Cross References