EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50990967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50990967


InChI Key	IMESRPGINJLXLK-UHFFFAOYSA-N
Smiles	O=P(OCCO)(OCCO)OCC(CC)CCCC
InChI	InChI=1/C12H27O6P/c1-3-5-6-12(4-2)11-18-19(15,16-9-7-13)17-10-8-14/h12-14H,3-11H2,1-2H3

InChI Key

IMESRPGINJLXLK-UHFFFAOYSA-N

Smiles

O=P(OCCO)(OCCO)OCC(CC)CCCC

InChI

InChI=1/C12H27O6P/c1-3-5-6-12(4-2)11-18-19(15,16-9-7-13)17-10-8-14/h12-14H,3-11H2,1-2H3

Property Name	Value
Molecular Formula	C12H27O6P
Molecular Weight	298.15
AlogP	2.35
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	85.22
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H27O6P

Molecular Weight

298.15

AlogP

2.35

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

85.22

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	70710-10-0
NORMAN SUSDAT
PubChem	3018026

Resources

Reference

CAS NUMBER

70710-10-0

NORMAN SUSDAT

PubChem

3018026

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...

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Last update: Monday, 3 November 2025

2-ETHYLHEXYL BIS(2-HYDROXYETHYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References