EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID7062243

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID7062243


InChI Key	RNPXCFINMKSQPQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC
InChI	InChI=1/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)

InChI Key

RNPXCFINMKSQPQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC

InChI

InChI=1/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)

Property Name	Value
Molecular Formula	C32H67O4P
Molecular Weight	546.48
AlogP	12.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	32.0
Polar Surface Area	55.76
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C32H67O4P

Molecular Weight

546.48

AlogP

12.08

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

32.0

Polar Surface Area

55.76

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	2197-63-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

2197-63-9

NORMAN SUSDAT

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

DIHEXADECYL HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References