EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID2072047

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID2072047


InChI Key	CHMUPHOKCJRARX-UHFFFAOYSA-L
Smiles	[Na+].[Na+].Oc1cc(O)c(cc1N=Nc1c2c(O)c(cc(c2cc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1ccc(cc1)[N+](=O)[O-])N=Nc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C28H17N9O16S2/c38-23-11-24(39)18(31-34-20-5-14(36(44)45)6-22(27(20)40)37(46)47)9-17(23)30-32-19-8-15(54(48,49)50)7-16-25(55(51,52)53)10-21(28(41)26(16)19)33-29-12-1-3-13(4-2-12)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)/b32-30+,33-29?,34-31+

InChI Key

CHMUPHOKCJRARX-UHFFFAOYSA-L

Smiles

[Na+].[Na+].Oc1cc(O)c(cc1N=Nc1c2c(O)c(cc(c2cc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1ccc(cc1)[N+](=O)[O-])N=Nc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C28H17N9O16S2/c38-23-11-24(39)18(31-34-20-5-14(36(44)45)6-22(27(20)40)37(46)47)9-17(23)30-32-19-8-15(54(48,49)50)7-16-25(55(51,52)53)10-21(28(41)26(16)19)33-29-12-1-3-13(4-2-12)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)/b32-30+,33-29?,34-31+

Property Name	Value
Molecular Formula	C28H17N9O16S2
Molecular Weight	799.02
AlogP	7.13
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	393.24
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C28H17N9O16S2

Molecular Weight

799.02

AlogP

7.13

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

393.24

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	70210-25-2
NORMAN SUSDAT
PubChem	16130947
ChemSpider	17287661.0

Resources

Reference

CAS NUMBER

70210-25-2

NORMAN SUSDAT

PubChem

16130947

ChemSpider

17287661.0

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, 5-[[2,4-DIHYDROXY-5-[(2-HYDROXY-3,5-DINITROPHENYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]-, DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References