EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X2T81X54W3
EPA CompTox	DTXSID8029363

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X2T81X54W3

EPA CompTox

DTXSID8029363


InChI Key	CFIFBLCPLCPITL-UHFFFAOYNA-N
Smiles	CCC1(COP(=O)(C)OC)COP(=O)(C)OC1
InChI	InChI=1S/C9H20O6P2/c1-5-9(6-13-16(3,10)12-2)7-14-17(4,11)15-8-9/h5-8H2,1-4H3/t9-,16-,17+/m0/s1

InChI Key

CFIFBLCPLCPITL-UHFFFAOYNA-N

Smiles

CCC1(COP(=O)(C)OC)COP(=O)(C)OC1

InChI

InChI=1S/C9H20O6P2/c1-5-9(6-13-16(3,10)12-2)7-14-17(4,11)15-8-9/h5-8H2,1-4H3/t9-,16-,17+/m0/s1

Property Name	Value
Molecular Formula	C9H20O6P2
Molecular Weight	286.07
AlogP	2.74
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	71.06
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H20O6P2

Molecular Weight

286.07

AlogP

2.74

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

71.06

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	41203-81-0
NORMAN SUSDAT
FDA SRS	X2T81X54W3
ChemSpider	85292.0

Resources

Reference

CAS NUMBER

41203-81-0

NORMAN SUSDAT

FDA SRS

X2T81X54W3

ChemSpider

85292.0

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-, (5-ETHYL-2-METHYL-2-OXIDO-1,3,2-DIOXAPHOSPHORINAN-5-YL)METHYL METHYL ESTER

Structure

Physicochemical Descriptors

Cross References