EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	6N1PX0I2NN
EPA CompTox	DTXSID70952062

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

6N1PX0I2NN

EPA CompTox

DTXSID70952062


InChI Key	JSMHQMIPUOPQLR-UHFFFAOYSA-M
Smiles	[Na+].O=P([O-])(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C36H75O4P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-36H2,1-2H3,(H,37,38);/q;+1/p-1

InChI Key

JSMHQMIPUOPQLR-UHFFFAOYSA-M

Smiles

[Na+].O=P([O-])(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C36H75O4P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-36H2,1-2H3,(H,37,38);/q;+1/p-1

Property Name	Value
Molecular Formula	C36H75O4P
Molecular Weight	624.52
AlogP	10.02
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	36.0
Polar Surface Area	58.59
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C36H75O4P

Molecular Weight

624.52

AlogP

10.02

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

36.0

Polar Surface Area

58.59

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	2958-14-7
NORMAN SUSDAT
FDA SRS	6N1PX0I2NN
PubChem	76433

Resources

Reference

CAS NUMBER

2958-14-7

NORMAN SUSDAT

FDA SRS

6N1PX0I2NN

PubChem

76433

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

SODIUM DIOCTADECYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References