EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J97JL651P4
EPA CompTox	DTXSID8069723

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J97JL651P4

EPA CompTox

DTXSID8069723


InChI Key	VWMFWTUKPDOUCL-UHFFFAOYSA-N
Smiles	O=S(=O)([O-])CCC[N+]1=C(OC=2C=CC(Cl)=CC21)C=C(OCC)CC
InChI	InChI=1/C16H20ClNO5S/c1-3-13(22-4-2)11-16-18(8-5-9-24(19,20)21)14-10-12(17)6-7-15(14)23-16/h6-7,10-11H,3-5,8-9H2,1-2H3

InChI Key

VWMFWTUKPDOUCL-UHFFFAOYSA-N

Smiles

O=S(=O)([O-])CCC[N+]1=C(OC=2C=CC(Cl)=CC21)C=C(OCC)CC

InChI

InChI=1/C16H20ClNO5S/c1-3-13(22-4-2)11-16-18(8-5-9-24(19,20)21)14-10-12(17)6-7-15(14)23-16/h6-7,10-11H,3-5,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C16H21ClNO5S
Molecular Weight	373.08
AlogP	3.89
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	82.66
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H21ClNO5S

Molecular Weight

373.08

AlogP

3.89

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

82.66

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	63148-89-0
NORMAN SUSDAT
FDA SRS	J97JL651P4
PubChem	112598

Resources

Reference

CAS NUMBER

63148-89-0

NORMAN SUSDAT

FDA SRS

J97JL651P4

PubChem

112598

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-(2-ETHOXYBUT-1-ENYL)-3-(3-SULPHONATOPROPYL)BENZOXAZOLIUM

Structure

Physicochemical Descriptors

Cross References