EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I6EGD8839N
EPA CompTox	DTXSID20219011

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I6EGD8839N

EPA CompTox

DTXSID20219011


InChI Key	PAQZWJGSJMLPMG-UHFFFAOYSA-N
Smiles	CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1
InChI	InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3

InChI Key

PAQZWJGSJMLPMG-UHFFFAOYSA-N

Smiles

CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1

InChI

InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3

Property Name	Value
Molecular Formula	C9H21O6P3
Molecular Weight	318.06
AlogP	4.86
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	78.9
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H21O6P3

Molecular Weight

318.06

AlogP

4.86

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

78.9

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68957-94-8
NORMAN SUSDAT
FDA SRS	I6EGD8839N
PubChem	111923
ChemSpider	100355.0

Resources

Reference

CAS NUMBER

68957-94-8

NORMAN SUSDAT

FDA SRS

I6EGD8839N

PubChem

111923

ChemSpider

100355.0

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

1,3,5,2,4,6-TRIOXATRIPHOSPHORINANE, 2,4,6-TRIPROPYL-, 2,4,6-TRIOXIDE

Structure

Physicochemical Descriptors

Cross References