EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40891090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40891090


InChI Key	WZWXGOKEZHRHLI-UHFFFAOYSA-H
Smiles	O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC[N+](C)(CCO)CCC[N+](C)(CCO)CCC[N+](C)(CCO)CC(O)COCCCCCCCCCCCC
InChI	InChI=1/2C32H72N3O6.3H2O4S/c21-5-6-7-8-9-10-11-12-13-14-29-41-31-32(40)30-35(4,24-28-39)20-16-18-33(2,21-25-36)17-15-19-34(3,22-26-37)23-27-38;31-5(2,3)4/h232,36-40H,5-31H2,1-4H3;3(H2,1,2,3,4)/q2*+3;;;/p-6

InChI Key

WZWXGOKEZHRHLI-UHFFFAOYSA-H

Smiles

O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC[N+](C)(CCO)CCC[N+](C)(CCO)CCC[N+](C)(CCO)CC(O)COCCCCCCCCCCCC

InChI

InChI=1/2C32H72N3O6.3H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-29-41-31-32(40)30-35(4,24-28-39)20-16-18-33(2,21-25-36)17-15-19-34(3,22-26-37)23-27-38;3*1-5(2,3)4/h2*32,36-40H,5-31H2,1-4H3;3*(H2,1,2,3,4)/q2*+3;;;/p-6

Property Name	Value
Molecular Formula	C32H72N3O6
Molecular Weight	1476.94
AlogP	0.73
Hydrogen Bond Acceptor	24.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	62.0
Polar Surface Area	461.54
Heavy Atoms	97.0

Property Name

Value

Molecular Formula

C32H72N3O6

Molecular Weight

1476.94

AlogP

0.73

Hydrogen Bond Acceptor

24.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

62.0

Polar Surface Area

461.54

Heavy Atoms

97.0

Resources	Reference
CAS NUMBER	75199-22-3
NORMAN SUSDAT
PubChem	90475866

Resources

Reference

CAS NUMBER

75199-22-3

NORMAN SUSDAT

PubChem

90475866

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

1,13-DIHYDROXY-3,7,11-TRIS(2-HYDROXYETHYL)-3,7,11-TRIMETHYL-15-OXA-3,7,11-TRIAZONIAHEPTACOSANE TRISULPHATE

Structure

Physicochemical Descriptors

Cross References