EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60885077

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60885077


InChI Key	LUJKYTUFQMQIBA-UHFFFAOYSA-N
Smiles	O=P(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C36H75O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-36H2,1-2H3

InChI Key

LUJKYTUFQMQIBA-UHFFFAOYSA-N

Smiles

O=P(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C36H75O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-36H2,1-2H3

Property Name	Value
Molecular Formula	C36H75O3P
Molecular Weight	586.55
AlogP	13.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	36.0
Polar Surface Area	35.53
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H75O3P

Molecular Weight

586.55

AlogP

13.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

36.0

Polar Surface Area

35.53

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	19047-85-9
NORMAN SUSDAT
PubChem	87917

Resources

Reference

CAS NUMBER

19047-85-9

NORMAN SUSDAT

PubChem

87917

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

DIOCTADECYL PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References