EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70906464

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70906464


InChI Key	CCFWJWRQXDDAEJ-UHFFFAOYSA-N
Smiles	Oc1cc(c2cc(ccc2c1[N+]#N)[N+]([O-])=O)S([O-])(=O)=O
InChI	InChI=1S/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H-,14,17,18,19)

InChI Key

CCFWJWRQXDDAEJ-UHFFFAOYSA-N

Smiles

Oc1cc(c2cc(ccc2c1[N+]#N)[N+]([O-])=O)S([O-])(=O)=O

InChI

InChI=1S/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H-,14,17,18,19)

Property Name	Value
Molecular Formula	C10H5N3O6S
Molecular Weight	294.99
AlogP	1.84
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	148.72
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H5N3O6S

Molecular Weight

294.99

AlogP

1.84

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

148.72

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	101667-26-9
NORMAN SUSDAT
PubChem	113367
ChemSpider	101594.0

Resources

Reference

CAS NUMBER

101667-26-9

NORMAN SUSDAT

PubChem

113367

ChemSpider

101594.0

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

4-DIAZONIO-3-HYDROXY-7-NITRONAPHTHALENE-1-SULFONATE

Structure

Physicochemical Descriptors

Cross References