EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	OZFFDSIESCRZEA-UHFFFAOYSA-N
Smiles	O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OC3=CC=CC(=C3CCCCCCCCC)CCCCCCCCC
InChI	InChI=1/C54H87O3P/c1-5-9-13-17-21-25-29-38-48-43-37-47-54(51(48)44-32-28-24-20-16-12-8-4)57-58(55-52-45-35-33-41-49(52)39-30-26-22-18-14-10-6-2)56-53-46-36-34-42-50(53)40-31-27-23-19-15-11-7-3/h33-37,41-43,45-47H,5-32,38-40,44H2,1-4H3

InChI Key

OZFFDSIESCRZEA-UHFFFAOYSA-N

Smiles

O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OC3=CC=CC(=C3CCCCCCCCC)CCCCCCCCC

InChI

InChI=1/C54H87O3P/c1-5-9-13-17-21-25-29-38-48-43-37-47-54(51(48)44-32-28-24-20-16-12-8-4)57-58(55-52-45-35-33-41-49(52)39-30-26-22-18-14-10-6-2)56-53-46-36-34-42-50(53)40-31-27-23-19-15-11-7-3/h33-37,41-43,45-47H,5-32,38-40,44H2,1-4H3

Property Name	Value
Molecular Formula	C54H87O3P
Molecular Weight	814.64
AlogP	18.62
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	38.0
Polar Surface Area	27.69
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C54H87O3P

Molecular Weight

814.64

AlogP

18.62

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

38.0

Polar Surface Area

27.69

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	54771-30-1
NORMAN SUSDAT
PubChem	3034833

Resources

Reference

CAS NUMBER

54771-30-1

NORMAN SUSDAT

PubChem

3034833

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...

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Last update: Monday, 3 November 2025

DINONYLPHENYL BIS(NONYLPHENYL) PHOSPHITE

Structure

Physicochemical Descriptors

Cross References