EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J9H3L1N82V
EPA CompTox	DTXSID2044927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J9H3L1N82V

EPA CompTox

DTXSID2044927


InChI Key	HZIUHEQKVCPTAJ-UHFFFAOYNA-N
Smiles	CCCCC(CC)CO[P+](=O)OCC(CC)CCCC
InChI	InChI=1S/C16H34O3P/c1-5-9-11-15(7-3)13-18-20(17)19-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/q+1/t15-,16+

InChI Key

HZIUHEQKVCPTAJ-UHFFFAOYNA-N

Smiles

CCCCC(CC)CO[P+](=O)OCC(CC)CCCC

InChI

InChI=1S/C16H34O3P/c1-5-9-11-15(7-3)13-18-20(17)19-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/q+1/t15-,16+

Property Name	Value
Molecular Formula	C16H34O3P1
Molecular Weight	305.22
AlogP	6.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	35.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H34O3P1

Molecular Weight

305.22

AlogP

6.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

35.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	3658-48-8
NORMAN SUSDAT
FDA SRS	J9H3L1N82V
ChemSpider	18217.0

Resources

Reference

CAS NUMBER

3658-48-8

NORMAN SUSDAT

FDA SRS

J9H3L1N82V

ChemSpider

18217.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIS(2-ETHYLHEXYL) PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References