EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90890073

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90890073


InChI Key	DWWWWJFNJPTPOC-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(O)C=3C(=CC=C(C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C)=C1)S(=O)(=O)[O-])C(Br)=C
InChI	InChI=1/C21H17BrN4O12S3.3Na/c1-9(22)21(29)24-11-3-5-16(40(33,34)35)14(7-11)25-26-19-17(41(36,37)38)8-12-15(39(30,31)32)6-4-13(23-10(2)27)18(12)20(19)28;;;/h3-8,28H,1H2,2H3,(H,23,27)(H,24,29)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3

InChI Key

DWWWWJFNJPTPOC-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C(NC1=CC=C(C(N=NC2=C(O)C=3C(=CC=C(C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C)=C1)S(=O)(=O)[O-])C(Br)=C

InChI

InChI=1/C21H17BrN4O12S3.3Na/c1-9(22)21(29)24-11-3-5-16(40(33,34)35)14(7-11)25-26-19-17(41(36,37)38)8-12-15(39(30,31)32)6-4-13(23-10(2)27)18(12)20(19)28;;;/h3-8,28H,1H2,2H3,(H,23,27)(H,24,29)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C21H17BrN4O12S3
Molecular Weight	757.86
AlogP	-7.21
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	281.73
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C21H17BrN4O12S3

Molecular Weight

757.86

AlogP

-7.21

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

281.73

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	70224-86-1
NORMAN SUSDAT
PubChem	172506

Resources

Reference

CAS NUMBER

70224-86-1

NORMAN SUSDAT

PubChem

172506

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

TRISODIUM 4-(ACETYLAMINO)-6-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References