EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60234622

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60234622


InChI Key	RXRCCQQVBOVNFJ-UHFFFAOYSA-N
Smiles	COc1c(cc(cc1)S(=O)(=O)CCO)N1N=C(C)CC1=O
InChI	InChI=1S/C13H16N2O5S/c1-9-7-13(17)15(14-9)11-8-10(3-4-12(11)20-2)21(18,19)6-5-16/h3-4,8,16H,5-7H2,1-2H3

InChI Key

RXRCCQQVBOVNFJ-UHFFFAOYSA-N

Smiles

COc1c(cc(cc1)S(=O)(=O)CCO)N1N=C(C)CC1=O

InChI

InChI=1S/C13H16N2O5S/c1-9-7-13(17)15(14-9)11-8-10(3-4-12(11)20-2)21(18,19)6-5-16/h3-4,8,16H,5-7H2,1-2H3

Property Name	Value
Molecular Formula	C13H16N2O5S1
Molecular Weight	312.08
AlogP	0.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	96.27
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H16N2O5S1

Molecular Weight

312.08

AlogP

0.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

96.27

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85409-61-6
NORMAN SUSDAT
PubChem	3020696
ChemSpider	2287517.0

Resources

Reference

CAS NUMBER

85409-61-6

NORMAN SUSDAT

PubChem

3020696

ChemSpider

2287517.0

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...

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Last update: Monday, 3 November 2025

2,4-DIHYDRO-2-(5-((2-HYDROXYETHYL)SULPHONYL)-2-METHOXYPHENYL)-5-METHYL-3H-PYRAZOL-3-ONE

Structure

Physicochemical Descriptors

Cross References