EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID7027594

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID7027594


InChI Key	PZTQVMXMKVTIRC-UHFFFAOYSA-L
Smiles	[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)=C1O
InChI	InChI=1/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2

InChI Key

PZTQVMXMKVTIRC-UHFFFAOYSA-L

Smiles

[Ca+2].O=C([O-])C1=CC=2C=CC=CC2C(N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)=C1O

InChI

InChI=1/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2

Property Name	Value
Molecular Formula	C18H14N2O6S
Molecular Weight	424.0
AlogP	1.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	142.28
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H14N2O6S

Molecular Weight

424.0

AlogP

1.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

142.28

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	5281-04-9
NORMAN SUSDAT
PubChem	22139

Resources

Reference

CAS NUMBER

5281-04-9

NORMAN SUSDAT

PubChem

22139

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

CALCIUM 3-HYDROXY-4-[(4-METHYL-2-SULFONATOPHENYL)DIAZENYL]NAPHTHALENE-2-CARBOXYLATE (D&AMP

Structure

Physicochemical Descriptors

Cross References