EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	76C8DHX6QK
EPA CompTox	DTXSID9063619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

76C8DHX6QK

EPA CompTox

DTXSID9063619


InChI Key	LRIWHHSVZCKNJL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCP(=O)(OCC)OCC
InChI	InChI=1S/C16H35O3P/c1-4-7-8-9-10-11-12-13-14-15-16-20(17,18-5-2)19-6-3/h4-16H2,1-3H3

InChI Key

LRIWHHSVZCKNJL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCP(=O)(OCC)OCC

InChI

InChI=1S/C16H35O3P/c1-4-7-8-9-10-11-12-13-14-15-16-20(17,18-5-2)19-6-3/h4-16H2,1-3H3

Property Name	Value
Molecular Formula	C16H35O3P1
Molecular Weight	306.23
AlogP	6.17
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	35.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H35O3P1

Molecular Weight

306.23

AlogP

6.17

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

35.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	4844-38-6
NORMAN SUSDAT
FDA SRS	76C8DHX6QK
PubChem	78558
ChemSpider	70919.0

Resources

Reference

CAS NUMBER

4844-38-6

NORMAN SUSDAT

FDA SRS

76C8DHX6QK

PubChem

78558

ChemSpider

70919.0

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, DODECYL-, DIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References