EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KDX6MSF5PN
EPA CompTox	DTXSID5063574

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KDX6MSF5PN

EPA CompTox

DTXSID5063574


InChI Key	FTMKAMVLFVRZQX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCP(=O)(O)O
InChI	InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)

InChI Key

FTMKAMVLFVRZQX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCP(=O)(O)O

InChI

InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)

Property Name	Value
Molecular Formula	C18H39O3P1
Molecular Weight	334.26
AlogP	6.43
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	57.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H39O3P1

Molecular Weight

334.26

AlogP

6.43

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

57.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4724-47-4
NORMAN SUSDAT
FDA SRS	KDX6MSF5PN
PubChem	78451
ChemSpider	70816.0

Resources

Reference

CAS NUMBER

4724-47-4

NORMAN SUSDAT

FDA SRS

KDX6MSF5PN

PubChem

78451

ChemSpider

70816.0

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, OCTADECYL-

Structure

Physicochemical Descriptors

Cross References