EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6067597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6067597


InChI Key	MKEFGIKZZDCMQC-UHFFFAOYSA-N
Smiles	CCCCCCCCP(=O)(CCCCCC)CCCCCCCC
InChI	InChI=1S/C22H47OP/c1-4-7-10-13-15-18-21-24(23,20-17-12-9-6-3)22-19-16-14-11-8-5-2/h4-22H2,1-3H3

InChI Key

MKEFGIKZZDCMQC-UHFFFAOYSA-N

Smiles

CCCCCCCCP(=O)(CCCCCC)CCCCCCCC

InChI

InChI=1S/C22H47OP/c1-4-7-10-13-15-18-21-24(23,20-17-12-9-6-3)22-19-16-14-11-8-5-2/h4-22H2,1-3H3

Property Name	Value
Molecular Formula	C22H47O1P1
Molecular Weight	358.34
AlogP	8.65
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	17.07
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H47O1P1

Molecular Weight

358.34

AlogP

8.65

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

17.07

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	31160-66-4
NORMAN SUSDAT
PubChem	92277
ChemSpider	83311.0

Resources

Reference

CAS NUMBER

31160-66-4

NORMAN SUSDAT

PubChem

92277

ChemSpider

83311.0

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, HEXYLDIOCTYL-

Structure

Physicochemical Descriptors

Cross References