EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00970416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00970416


InChI Key	XALCXBAQUDCXGZ-UHFFFAOYSA-N
Smiles	O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OCC(CC)CCCC
InChI	InChI=1/C38H63O3P/c1-5-9-12-14-16-18-20-27-35-29-22-24-31-37(35)40-42(39-33-34(8-4)26-11-7-3)41-38-32-25-23-30-36(38)28-21-19-17-15-13-10-6-2/h22-25,29-32,34H,5-21,26-28,33H2,1-4H3

InChI Key

XALCXBAQUDCXGZ-UHFFFAOYSA-N

Smiles

O(C=1C=CC=CC1CCCCCCCCC)P(OC=2C=CC=CC2CCCCCCCCC)OCC(CC)CCCC

InChI

InChI=1/C38H63O3P/c1-5-9-12-14-16-18-20-27-35-29-22-24-31-37(35)40-42(39-33-34(8-4)26-11-7-3)41-38-32-25-23-30-36(38)28-21-19-17-15-13-10-6-2/h22-25,29-32,34H,5-21,26-28,33H2,1-4H3

Property Name	Value
Molecular Formula	C38H63O3P
Molecular Weight	598.45
AlogP	13.19
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	27.0
Polar Surface Area	27.69
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C38H63O3P

Molecular Weight

598.45

AlogP

13.19

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

27.0

Polar Surface Area

27.69

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	55062-09-4
NORMAN SUSDAT
PubChem	21118379

Resources

Reference

CAS NUMBER

55062-09-4

NORMAN SUSDAT

PubChem

21118379

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

2-ETHYLHEXYL BIS(NONYLPHENYL) PHOSPHITE

Structure

Physicochemical Descriptors

Cross References