EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30200571

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30200571


InChI Key	JQAGDVDTMKMJIR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOCCOCCOCCOP(=O)(O)O
InChI	InChI=1S/C18H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H2,19,20,21)

InChI Key

JQAGDVDTMKMJIR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOCCOCCOCCOP(=O)(O)O

InChI

InChI=1S/C18H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H2,19,20,21)

Property Name	Value
Molecular Formula	C18H39O7P1
Molecular Weight	398.24
AlogP	4.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	94.45
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H39O7P1

Molecular Weight

398.24

AlogP

4.07

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

94.45

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52598-24-0
NORMAN SUSDAT
PubChem	104250
ChemSpider	94115.0

Resources

Reference

CAS NUMBER

52598-24-0

NORMAN SUSDAT

PubChem

104250

ChemSpider

94115.0

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

2-(2-(2-(DODECYLOXY)ETHOXY)ETHOXY)ETHYL DIHYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References