EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40240761

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40240761


InChI Key	SVYZTVPDQRPZNI-UHFFFAOYSA-H
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OP(O)(=O)OCCN(CCOP([O-])([O-])=O)CCN(CCOP([O-])([O-])=O)CCOP([O-])([O-])=O
InChI	InChI=1S/C10H28N2O16P4/c13-29(14,15)25-7-3-11(4-8-26-30(16,17)18)1-2-12(5-9-27-31(19,20)21)6-10-28-32(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

InChI Key

SVYZTVPDQRPZNI-UHFFFAOYSA-H

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OP(O)(=O)OCCN(CCOP([O-])([O-])=O)CCN(CCOP([O-])([O-])=O)CCOP([O-])([O-])=O

InChI

InChI=1S/C10H28N2O16P4/c13-29(14,15)25-7-3-11(4-8-26-30(16,17)18)1-2-12(5-9-27-31(19,20)21)6-10-28-32(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

Property Name	Value
Molecular Formula	C10H28N2O16P4
Molecular Weight	556.04
AlogP	-1.97
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	19.0
Polar Surface Area	273.52
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C10H28N2O16P4

Molecular Weight

556.04

AlogP

-1.97

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

19.0

Polar Surface Area

273.52

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	94135-56-5
NORMAN SUSDAT
PubChem	44147709
ChemSpider	57495587.0

Resources

Reference

CAS NUMBER

94135-56-5

NORMAN SUSDAT

PubChem

44147709

ChemSpider

57495587.0

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

10,10-DIHYDROXY-3,6-BIS(2-(PHOSPHONOOXY)ETHYL)-9-OXA-3,6-DIAZA-10-PHOSPHADECYL DIHYDROGEN PHOSPHATE 10-OXIDE, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References