EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	YX8G88MPU4
EPA CompTox	DTXSID50982988

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

YX8G88MPU4

EPA CompTox

DTXSID50982988


InChI Key	KVQLIOBMBZHOET-UHFFFAOYSA-M
Smiles	[Br-].O=[N+]([O-])C1=CC=C(OC)C(=C1)C[S+](C)C
InChI	InChI=1/C10H14NO3S.BrH/c1-14-10-5-4-9(11(12)13)6-8(10)7-15(2)3;/h4-6H,7H2,1-3H3;1H/q+1;/p-1

InChI Key

KVQLIOBMBZHOET-UHFFFAOYSA-M

Smiles

[Br-].O=[N+]([O-])C1=CC=C(OC)C(=C1)C[S+](C)C

InChI

InChI=1/C10H14NO3S.BrH/c1-14-10-5-4-9(11(12)13)6-8(10)7-15(2)3;/h4-6H,7H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C10H15NO3S
Molecular Weight	306.99
AlogP	-1.01
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	52.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H15NO3S

Molecular Weight

306.99

AlogP

-1.01

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

52.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	64415-08-3
NORMAN SUSDAT
FDA SRS	YX8G88MPU4
PubChem	19418338

Resources

Reference

CAS NUMBER

64415-08-3

NORMAN SUSDAT

FDA SRS

YX8G88MPU4

PubChem

19418338

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

(2-METHOXY-5-NITROBENZYL)DIMETHYLSULPHONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References