EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N4HJD6ZT35
EPA CompTox	DTXSID80234745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N4HJD6ZT35

EPA CompTox

DTXSID80234745


InChI Key	OIIYGQQTABANCM-UHFFFAOYSA-N
Smiles	CC1=NN(CC1)c1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C10H12N2O3S/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)16(13,14)15/h2-5H,6-7H2,1H3,(H,13,14,15)

InChI Key

OIIYGQQTABANCM-UHFFFAOYSA-N

Smiles

CC1=NN(CC1)c1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C10H12N2O3S/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)16(13,14)15/h2-5H,6-7H2,1H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C10H12N2O3S1
Molecular Weight	240.06
AlogP	1.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	69.97
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H12N2O3S1

Molecular Weight

240.06

AlogP

1.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

69.97

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85554-81-0
NORMAN SUSDAT
FDA SRS	N4HJD6ZT35
PubChem	3020795
ChemSpider	2287586.0

Resources

Reference

CAS NUMBER

85554-81-0

NORMAN SUSDAT

FDA SRS

N4HJD6ZT35

PubChem

3020795

ChemSpider

2287586.0

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

P-(4,5-DIHYDRO-3-METHYL-1H-PYRAZOL-1-YL)BENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References