EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID30890471

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID30890471


InChI Key	URQPXZZLPPNVLK-UHFFFAOYSA-P
Smiles	[NH4+].[NH4+].[NH4+].[NH4+].CC1=NN(C(=O)C1N=NC1=CC(Cl)=C(C)C=C1S([O-])(=O)=O)C1=CC=CC(=C1)S([O-])(=O)=O
InChI	InChI=1/C17H15ClN4O7S2.4H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);4*1H3/p+2

InChI Key

URQPXZZLPPNVLK-UHFFFAOYSA-P

Smiles

[NH4+].[NH4+].[NH4+].[NH4+].CC1=NN(C(=O)C1N=NC1=CC(Cl)=C(C)C=C1S([O-])(=O)=O)C1=CC=CC(=C1)S([O-])(=O)=O

InChI

InChI=1/C17H15ClN4O7S2.4H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);4*1H3/p+2

Property Name	Value
Molecular Formula	C17H29ClN8O7S2
Molecular Weight	556.13
AlogP	-0.17
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	309.35
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C17H29ClN8O7S2

Molecular Weight

556.13

AlogP

-0.17

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

309.35

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	154946-66-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

154946-66-4

NORMAN SUSDAT

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

BENZENESULFONIC ACID, 4-CHLORO-2-[2-[4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL]-5-METHYL-, AMMONIUM SALT (1:2)

Structure

Physicochemical Descriptors

Cross References