EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	SBUCRPOEIUCKIJ-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(OC)C(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C
InChI	InChI=1/C21H21N3O15S4.3Na/c1-11(25)22-15-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)15)24-23-13-3-4-16(38-2)17(9-13)40(27,28)6-5-39-43(35,36)37;;;/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3

InChI Key

SBUCRPOEIUCKIJ-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(OC)C(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C

InChI

InChI=1/C21H21N3O15S4.3Na/c1-11(25)22-15-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)15)24-23-13-3-4-16(38-2)17(9-13)40(27,28)6-5-39-43(35,36)37;;;/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C21H21N3O15S4
Molecular Weight	748.93
AlogP	-8.5
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	301.74
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C21H21N3O15S4

Molecular Weight

748.93

AlogP

-8.5

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

301.74

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	22094-98-0
NORMAN SUSDAT
PubChem	90216

Resources

Reference

CAS NUMBER

22094-98-0

NORMAN SUSDAT

PubChem

90216

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 5-(ACETYLAMINO)-4-HYDROXY-3-[[4-METHOXY-3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References