EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID9069398

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID9069398


InChI Key	LUIHRDSKVKNQKL-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1)C(C2=CC=C(OP(OC3=CC=C(C=C3)C(C4=CC=C(O)C=C4)(C)C)OCCCCCCCCCCCC)C=C2)(C)C
InChI	InChI=1/C42H55O5P/c1-6-7-8-9-10-11-12-13-14-15-32-45-48(46-39-28-20-35(21-29-39)41(2,3)33-16-24-37(43)25-17-33)47-40-30-22-36(23-31-40)42(4,5)34-18-26-38(44)27-19-34/h16-31,43-44H,6-15,32H2,1-5H3

InChI Key

LUIHRDSKVKNQKL-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1)C(C2=CC=C(OP(OC3=CC=C(C=C3)C(C4=CC=C(O)C=C4)(C)C)OCCCCCCCCCCCC)C=C2)(C)C

InChI

InChI=1/C42H55O5P/c1-6-7-8-9-10-11-12-13-14-15-32-45-48(46-39-28-20-35(21-29-39)41(2,3)33-16-24-37(43)25-17-33)47-40-30-22-36(23-31-40)42(4,5)34-18-26-38(44)27-19-34/h16-31,43-44H,6-15,32H2,1-5H3

Property Name	Value
Molecular Formula	C42H55O5P
Molecular Weight	670.38
AlogP	12.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	68.15
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H55O5P

Molecular Weight

670.38

AlogP

12.37

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

68.15

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	60381-07-9
NORMAN SUSDAT
PubChem	108933

Resources

Reference

CAS NUMBER

60381-07-9

NORMAN SUSDAT

PubChem

108933

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

DODECYL BIS[4-[1-(4-HYDROXYPHENYL)-1-METHYLETHYL]PHENYL] PHOSPHITE

Structure

Physicochemical Descriptors

Cross References