EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID1068011

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID1068011


InChI Key	VKFNRTIHBARAEG-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])CCCN(C1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C(=C1)C)CC
InChI	InChI=1/C24H27N5O3S.Na/c1-3-29(16-7-17-33(30,31)32)23-14-15-24(19(2)18-23)28-27-22-12-10-21(11-13-22)26-25-20-8-5-4-6-9-20;/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,30,31,32);/q;+1/p-1

InChI Key

VKFNRTIHBARAEG-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])CCCN(C1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C(=C1)C)CC

InChI

InChI=1/C24H27N5O3S.Na/c1-3-29(16-7-17-33(30,31)32)23-14-15-24(19(2)18-23)28-27-22-12-10-21(11-13-22)26-25-20-8-5-4-6-9-20;/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,30,31,32);/q;+1/p-1

Property Name	Value
Molecular Formula	C24H27N5O3S
Molecular Weight	487.17
AlogP	3.59
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	109.88
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C24H27N5O3S

Molecular Weight

487.17

AlogP

3.59

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

109.88

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	36904-62-8
NORMAN SUSDAT
PubChem	169838

Resources

Reference

CAS NUMBER

36904-62-8

NORMAN SUSDAT

PubChem

169838

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 3-[ETHYL[3-METHYL-4-[[4-(PHENYLAZO)PHENYL]AZO]PHENYL]AMINO]PROPANESULPHONATE

Structure

Physicochemical Descriptors

Cross References