EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	UPXRUNLIBXFYIL-UHFFFAOYSA-M
Smiles	[Na+].N#CC1=C(N=C(NCCCOC)C(N=NC2=CC=C(C=C2S(=O)(=O)[O-])[N+](=O)[O-])=C1C)NCCCOC
InChI	InChI=1/C21H27N7O7S.Na/c1-14-16(13-22)20(23-8-4-10-34-2)25-21(24-9-5-11-35-3)19(14)27-26-17-7-6-15(28(29)30)12-18(17)36(31,32)33;/h6-7,12H,4-5,8-11H2,1-3H3,(H2,23,24,25)(H,31,32,33);/q;+1/p-1

InChI Key

UPXRUNLIBXFYIL-UHFFFAOYSA-M

Smiles

[Na+].N#CC1=C(N=C(NCCCOC)C(N=NC2=CC=C(C=C2S(=O)(=O)[O-])[N+](=O)[O-])=C1C)NCCCOC

InChI

InChI=1/C21H27N7O7S.Na/c1-14-16(13-22)20(23-8-4-10-34-2)25-21(24-9-5-11-35-3)19(14)27-26-17-7-6-15(28(29)30)12-18(17)36(31,32)33;/h6-7,12H,4-5,8-11H2,1-3H3,(H2,23,24,25)(H,31,32,33);/q;+1/p-1

Property Name	Value
Molecular Formula	C21H28N7O7S
Molecular Weight	543.15
AlogP	-0.19
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	207.49
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C21H28N7O7S

Molecular Weight

543.15

AlogP

-0.19

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

207.49

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	84962-47-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

84962-47-0

NORMAN SUSDAT

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

SODIUM 2-[[5-CYANO-2,6-BIS[(3-METHOXYPROPYL)AMINO]-4-METHYL-3-PYRIDYL]AZO]-5-NITROBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References