EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P6S7VVH2GJ
EPA CompTox	DTXSID30209140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P6S7VVH2GJ

EPA CompTox

DTXSID30209140


InChI Key	WJJLUCLOKVGHGK-UHFFFAOYSA-N
Smiles	CC(C)N1C(=O)c2cccc(O)c2NS1(=O)=O
InChI	InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)7-4-3-5-8(13)9(7)11-17(12,15)16/h3-6,11,13H,1-2H3

InChI Key

WJJLUCLOKVGHGK-UHFFFAOYSA-N

Smiles

CC(C)N1C(=O)c2cccc(O)c2NS1(=O)=O

InChI

InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)7-4-3-5-8(13)9(7)11-17(12,15)16/h3-6,11,13H,1-2H3

Property Name	Value
Molecular Formula	C10H12N2O4S1
Molecular Weight	256.05
AlogP	0.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	86.71
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H12N2O4S1

Molecular Weight

256.05

AlogP

0.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

86.71

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	60374-43-8
NORMAN SUSDAT
FDA SRS	P6S7VVH2GJ
PubChem	92362
ChemSpider	83384.0

Resources

Reference

CAS NUMBER

60374-43-8

NORMAN SUSDAT

FDA SRS

P6S7VVH2GJ

PubChem

92362

ChemSpider

83384.0

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

8-HYDROXYBENTAZON

Structure

Physicochemical Descriptors

Cross References