EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1I8VWF3639
EPA CompTox	DTXSID9071428

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1I8VWF3639

EPA CompTox

DTXSID9071428


InChI Key	ZBVHUZUYKPCRFR-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCO[P+](=O)Oc1ccccc1
InChI	InChI=1S/C16H26O3P/c1-15(2)11-7-4-3-5-10-14-18-20(17)19-16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3/q+1

InChI Key

ZBVHUZUYKPCRFR-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCO[P+](=O)Oc1ccccc1

InChI

InChI=1S/C16H26O3P/c1-15(2)11-7-4-3-5-10-14-18-20(17)19-16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C16H26O3P1
Molecular Weight	297.16
AlogP	5.74
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	35.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H26O3P1

Molecular Weight

297.16

AlogP

5.74

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

35.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68311-09-1
NORMAN SUSDAT
FDA SRS	1I8VWF3639
ChemSpider	4891358.0

Resources

Reference

CAS NUMBER

68311-09-1

NORMAN SUSDAT

FDA SRS

1I8VWF3639

ChemSpider

4891358.0

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

PHOSPHONIC ACID, ISODECYL PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References