EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20203314

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20203314


InChI Key	ZGXJVLAIEZQGHY-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1c(ccc(c1)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-3,5H,4H2,1H3,(H,14,15,16)(H,17,18,19)

InChI Key

ZGXJVLAIEZQGHY-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1c(ccc(c1)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C10H10N2O7S2/c1-6-4-10(13)12(11-6)8-5-7(20(14,15)16)2-3-9(8)21(17,18)19/h2-3,5H,4H2,1H3,(H,14,15,16)(H,17,18,19)

Property Name	Value
Molecular Formula	C10H10N2O7S2
Molecular Weight	333.99
AlogP	0.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	141.41
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C10H10N2O7S2

Molecular Weight

333.99

AlogP

0.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

141.41

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	54817-63-9
NORMAN SUSDAT
PubChem	108626
ChemSpider	97672.0

Resources

Reference

CAS NUMBER

54817-63-9

NORMAN SUSDAT

PubChem

108626

ChemSpider

97672.0

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-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)BENZENE-1,4-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References