EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60984695

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60984695


InChI Key	PBEBYNCXTMVYLQ-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C=1C=C(C=CC1OCCCCCCCCCCCCCCCC)C2=NN3C=NN=C3SC2SC4=NN=NN4C=5C=CC=CC5
InChI	InChI=1/C33H44N8O4S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-45-28-22-21-26(24-29(28)48(42,43)44)30-31(46-32-35-34-25-40(32)37-30)47-33-36-38-39-41(33)27-19-16-15-17-20-27;/h15-17,19-22,24-25,31H,2-14,18,23H2,1H3,(H,42,43,44);/q;+1/p-1

InChI Key

PBEBYNCXTMVYLQ-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C=1C=C(C=CC1OCCCCCCCCCCCCCCCC)C2=NN3C=NN=C3SC2SC4=NN=NN4C=5C=CC=CC5

InChI

InChI=1/C33H44N8O4S3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-45-28-22-21-26(24-29(28)48(42,43)44)30-31(46-32-35-34-25-40(32)37-30)47-33-36-38-39-41(33)27-19-16-15-17-20-27;/h15-17,19-22,24-25,31H,2-14,18,23H2,1H3,(H,42,43,44);/q;+1/p-1

Property Name	Value
Molecular Formula	C33H44N8O4S3
Molecular Weight	734.25
AlogP	4.5
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	21.0
Polar Surface Area	153.1
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C33H44N8O4S3

Molecular Weight

734.25

AlogP

4.5

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

21.0

Polar Surface Area

153.1

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	66209-67-4
NORMAN SUSDAT
PubChem	6455282

Resources

Reference

CAS NUMBER

66209-67-4

NORMAN SUSDAT

PubChem

6455282

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SODIUM 2-(HEXADECYLOXY)-5-[7-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-7H-1,2,4-TRIAZOLO[3,4-B][1,3,4]THIADIAZIN-6-YL]BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References