EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FGB5BLX49H
EPA CompTox	DTXSID7058048

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FGB5BLX49H

EPA CompTox

DTXSID7058048


InChI Key	WHHIPMZEDGBUCC-UHFFFAOYSA-N
Smiles	C=CCOC1=NS(=O)(=O)c2ccccc12
InChI	InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2

InChI Key

WHHIPMZEDGBUCC-UHFFFAOYSA-N

Smiles

C=CCOC1=NS(=O)(=O)c2ccccc12

InChI

InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2

Property Name	Value
Molecular Formula	C10H9N1O3S1
Molecular Weight	223.03
AlogP	1.34
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	55.73
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H9N1O3S1

Molecular Weight

223.03

AlogP

1.34

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

55.73

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	27605-76-1
NORMAN SUSDAT
FDA SRS	FGB5BLX49H
PubChem	91587
ChemSpider	82698.0

Resources

Reference

CAS NUMBER

27605-76-1

NORMAN SUSDAT

FDA SRS

FGB5BLX49H

PubChem

91587

ChemSpider

82698.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PROBENAZOLE

Structure

Physicochemical Descriptors

Cross References