EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30143111

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30143111


InChI Key	NUSRVLPSWNCQMA-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCC1=CC=C(OCCOP(O)(O)=O)C=C1
InChI	InChI=1S/C20H35O5P/c1-18(2)10-8-6-4-3-5-7-9-11-19-12-14-20(15-13-19)24-16-17-25-26(21,22)23/h12-15,18H,3-11,16-17H2,1-2H3,(H2,21,22,23)

InChI Key

NUSRVLPSWNCQMA-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCC1=CC=C(OCCOP(O)(O)=O)C=C1

InChI

InChI=1S/C20H35O5P/c1-18(2)10-8-6-4-3-5-7-9-11-19-12-14-20(15-13-19)24-16-17-25-26(21,22)23/h12-15,18H,3-11,16-17H2,1-2H3,(H2,21,22,23)

Property Name	Value
Molecular Formula	C20H35O5P1
Molecular Weight	386.22
AlogP	5.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	75.99
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H35O5P1

Molecular Weight

386.22

AlogP

5.49

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

75.99

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	100296-67-1
NORMAN SUSDAT
PubChem	113573
ChemSpider	101774.0

Resources

Reference

CAS NUMBER

100296-67-1

NORMAN SUSDAT

PubChem

113573

ChemSpider

101774.0

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(OR4)-ISODODECYLPHENOXY)ETHYL DIHYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References