EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00872769

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00872769


InChI Key	YLYUAJJICVNRHL-UHFFFAOYSA-N
Smiles	CC(C)CP1(=O)C(O)C(O)P(=O)(CC(C)C)C(O)C1O
InChI	InChI=1S/C12H26O6P2/c1-7(2)5-19(17)9(13)11(15)20(18,6-8(3)4)12(16)10(19)14/h7-16H,5-6H2,1-4H3

InChI Key

YLYUAJJICVNRHL-UHFFFAOYSA-N

Smiles

CC(C)CP1(=O)C(O)C(O)P(=O)(CC(C)C)C(O)C1O

InChI

InChI=1S/C12H26O6P2/c1-7(2)5-19(17)9(13)11(15)20(18,6-8(3)4)12(16)10(19)14/h7-16H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C12H26O6P2
Molecular Weight	328.12
AlogP	1.31
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	115.06
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H26O6P2

Molecular Weight

328.12

AlogP

1.31

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

115.06

Heavy Atoms

20.0

Resources	Reference
NORMAN SUSDAT
PubChem	15099962

Resources

Reference

NORMAN SUSDAT

PubChem

15099962

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

1,4-DIISOBUTYL-2,3,5,6-TETRAHYDROXY-1,4-DIOXO-1,4-DIPHOSPHORINANE

Structure

Physicochemical Descriptors

Cross References