EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60984635

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60984635


InChI Key	BONLISHREBVIRW-UHFFFAOYSA-N
Smiles	OCCOCCOCCOP(=O)(OCCOCCOCCO)OCCOCCOCCO
InChI	InChI=1S/C18H39O13P/c19-1-4-23-7-10-26-13-16-29-32(22,30-17-14-27-11-8-24-5-2-20)31-18-15-28-12-9-25-6-3-21/h19-21H,1-18H2

InChI Key

BONLISHREBVIRW-UHFFFAOYSA-N

Smiles

OCCOCCOCCOP(=O)(OCCOCCOCCO)OCCOCCOCCO

InChI

InChI=1S/C18H39O13P/c19-1-4-23-7-10-26-13-16-29-32(22,30-17-14-27-11-8-24-5-2-20)31-18-15-28-12-9-25-6-3-21/h19-21H,1-18H2

Property Name	Value
Molecular Formula	C18H39O13P
Molecular Weight	494.21
AlogP	-0.78
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	27.0
Polar Surface Area	160.83
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C18H39O13P

Molecular Weight

494.21

AlogP

-0.78

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

27.0

Polar Surface Area

160.83

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	66160-92-7
NORMAN SUSDAT
PubChem	249952

Resources

Reference

CAS NUMBER

66160-92-7

NORMAN SUSDAT

PubChem

249952

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

TRIS(TRIETHYLENE GLYCOL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References