EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6068935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6068935


InChI Key	GBUZSOVDCZSPKS-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)N=Nc1c(cc2C=C(/C(=N/Nc3ccccc3)/C(=O)c2c1N)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,25H,23-24H2,(H,30,31,32)(H,33,34,35)/b27-26+,28-21-

InChI Key

GBUZSOVDCZSPKS-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)N=Nc1c(cc2C=C(/C(=N/Nc3ccccc3)/C(=O)c2c1N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,25H,23-24H2,(H,30,31,32)(H,33,34,35)/b27-26+,28-21-

Property Name	Value
Molecular Formula	C22H18N6O7S2
Molecular Weight	542.07
AlogP	3.41
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	226.96
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C22H18N6O7S2

Molecular Weight

542.07

AlogP

3.41

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

226.96

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	54291-12-2
NORMAN SUSDAT
ChemSpider	7850318.0

Resources

Reference

CAS NUMBER

54291-12-2

NORMAN SUSDAT

ChemSpider

7850318.0

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

2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[(4-AMINOPHENYL)AZO]-5-HYDROXY-6-(PHENYLAZO)-

Structure

Physicochemical Descriptors

Cross References