EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9068407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9068407


InChI Key	WUGSTSBQFHQUJQ-UHFFFAOYSA-N
Smiles	CCC1(COP(=O)(C)OCC2(CC)COP(=O)(C)OC2)COP(=O)(C)OC1
InChI	InChI=1S/C15H31O9P3/c1-6-14(8-19-25(3,16)20-9-14)12-23-27(5,18)24-13-15(7-2)10-21-26(4,17)22-11-15/h6-13H2,1-5H3/t14-,15-,25-,26-

InChI Key

WUGSTSBQFHQUJQ-UHFFFAOYSA-N

Smiles

CCC1(COP(=O)(C)OCC2(CC)COP(=O)(C)OC2)COP(=O)(C)OC1

InChI

InChI=1S/C15H31O9P3/c1-6-14(8-19-25(3,16)20-9-14)12-23-27(5,18)24-13-15(7-2)10-21-26(4,17)22-11-15/h6-13H2,1-5H3/t14-,15-,25-,26-

Property Name	Value
Molecular Formula	C15H31O9P3
Molecular Weight	448.12
AlogP	4.37
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	8.0
Polar Surface Area	106.59
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C15H31O9P3

Molecular Weight

448.12

AlogP

4.37

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

8.0

Polar Surface Area

106.59

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	42595-45-9
NORMAN SUSDAT
PubChem	94526
ChemSpider	85302.0

Resources

Reference

CAS NUMBER

42595-45-9

NORMAN SUSDAT

PubChem

94526

ChemSpider

85302.0

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

PHOSPHONIC ACID, METHYL-, BIS[(5-ETHYL-2-METHYL-2-OXIDO-1,3,2-DIOXAPHOSPHORINAN-5-YL)METHYL] ESTER

Structure

Physicochemical Descriptors

Cross References