EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1067596

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1067596


InChI Key	XHRRUIJGMKIISX-UHFFFAOYSA-N
Smiles	CCCCCCCCP(=O)(CCCCCC)CCCCCC
InChI	InChI=1S/C20H43OP/c1-4-7-10-13-14-17-20-22(21,18-15-11-8-5-2)19-16-12-9-6-3/h4-20H2,1-3H3

InChI Key

XHRRUIJGMKIISX-UHFFFAOYSA-N

Smiles

CCCCCCCCP(=O)(CCCCCC)CCCCCC

InChI

InChI=1S/C20H43OP/c1-4-7-10-13-14-17-20-22(21,18-15-11-8-5-2)19-16-12-9-6-3/h4-20H2,1-3H3

Property Name	Value
Molecular Formula	C20H43O1P1
Molecular Weight	330.31
AlogP	7.87
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	17.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H43O1P1

Molecular Weight

330.31

AlogP

7.87

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

17.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	31160-64-2
NORMAN SUSDAT
PubChem	92276
ChemSpider	83310.0

Resources

Reference

CAS NUMBER

31160-64-2

NORMAN SUSDAT

PubChem

92276

ChemSpider

83310.0

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

PHOSPHINE OXIDE, DIHEXYLOCTYL-

Structure

Physicochemical Descriptors

Cross References