EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID00947926

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID00947926


InChI Key	YYHVCVJYTMHZLC-UHFFFAOYSA-L
Smiles	[Ca++].CC1=NN(C(=O)C1N=NC1=C(C2=CC=CC=C2C=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O
InChI	InChI=1S/C20H16N4O7S2.Ca/c1-12-18(20(25)24(23-12)14-6-4-7-15(11-14)32(26,27)28)22-21-17-10-9-13-5-2-3-8-16(13)19(17)33(29,30)31;/h2-11,18H,1H3,(H,26,27,28)(H,29,30,31);/q;+2/p-2

InChI Key

YYHVCVJYTMHZLC-UHFFFAOYSA-L

Smiles

[Ca++].CC1=NN(C(=O)C1N=NC1=C(C2=CC=CC=C2C=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O

InChI

InChI=1S/C20H16N4O7S2.Ca/c1-12-18(20(25)24(23-12)14-6-4-7-15(11-14)32(26,27)28)22-21-17-10-9-13-5-2-3-8-16(13)19(17)33(29,30)31;/h2-11,18H,1H3,(H,26,27,28)(H,29,30,31);/q;+2/p-2

Property Name	Value
Molecular Formula	C20H14CaN4O7S2
Molecular Weight	525.99
AlogP	2.14
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	5.0
Polar Surface Area	171.79
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H14CaN4O7S2

Molecular Weight

525.99

AlogP

2.14

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

5.0

Polar Surface Area

171.79

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	250640-90-5
NORMAN SUSDAT
PubChem	71587677

Resources

Reference

CAS NUMBER

250640-90-5

NORMAN SUSDAT

PubChem

71587677

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

1-NAPHTHALENESULFONIC ACID, 2-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL]-, CALCIUM SALT (1:1)

Structure

Physicochemical Descriptors

Cross References