EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID701289775

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID701289775


InChI Key	ALVKGSGIVCHADB-UHFFFAOYSA-N
Smiles	C(C)C(COP(OCC(CCCC)CC)(=O)CCCCCCCC)CCCC
InChI	InChI=1/C24H51O3P/c1-6-11-14-15-16-17-20-28(25,26-21-23(9-4)18-12-7-2)27-22-24(10-5)19-13-8-3/h23-24H,6-22H2,1-5H3

InChI Key

ALVKGSGIVCHADB-UHFFFAOYSA-N

Smiles

C(C)C(COP(OCC(CCCC)CC)(=O)CCCCCCCC)CCCC

InChI

InChI=1/C24H51O3P/c1-6-11-14-15-16-17-20-28(25,26-21-23(9-4)18-12-7-2)27-22-24(10-5)19-13-8-3/h23-24H,6-22H2,1-5H3

Property Name	Value
Molecular Formula	C24H51O3P
Molecular Weight	418.36
AlogP	9.01
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	21.0
Polar Surface Area	35.53
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H51O3P

Molecular Weight

418.36

AlogP

9.01

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

21.0

Polar Surface Area

35.53

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	52894-02-7
NORMAN SUSDAT
PubChem	19850627
ChemSpider	14671324.0

Resources

Reference

CAS NUMBER

52894-02-7

NORMAN SUSDAT

PubChem

19850627

ChemSpider

14671324.0

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...

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Last update: Monday, 3 November 2025

BIS(2-ETHYLHEXYL) P-OCTYLPHOSPHONATE

Structure

Physicochemical Descriptors

Cross References