EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID6051770

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID6051770


InChI Key	ZXZYMQCBRZBVIC-UHFFFAOYNA-N
Smiles	CCCCC(CC)COP(=O)(OCC(CC)CCCC)Oc1ccccc1
InChI	InChI=1S/C22H39O4P/c1-5-9-14-20(7-3)18-24-27(23,26-22-16-12-11-13-17-22)25-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3/t20-,21-/m0/s1

InChI Key

ZXZYMQCBRZBVIC-UHFFFAOYNA-N

Smiles

CCCCC(CC)COP(=O)(OCC(CC)CCCC)Oc1ccccc1

InChI

InChI=1S/C22H39O4P/c1-5-9-14-20(7-3)18-24-27(23,26-22-16-12-11-13-17-22)25-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3/t20-,21-/m0/s1

Property Name	Value
Molecular Formula	C22H39O4P1
Molecular Weight	398.26
AlogP	7.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	44.76
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H39O4P1

Molecular Weight

398.26

AlogP

7.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

44.76

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	16368-97-1
NORMAN SUSDAT
ChemSpider	77571.0

Resources

Reference

CAS NUMBER

16368-97-1

NORMAN SUSDAT

ChemSpider

77571.0

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

BIS(2-ETHYLHEXYL) PHENYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References