EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4072368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4072368


InChI Key	DLOCWLUOVMSSII-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(c(OP2OCC(C)(C)CO2)cc1)C(C)(C)C
InChI	InChI=1S/C19H31O3P/c1-17(2,3)14-9-10-16(15(11-14)18(4,5)6)22-23-20-12-19(7,8)13-21-23/h9-11H,12-13H2,1-8H3

InChI Key

DLOCWLUOVMSSII-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(c(OP2OCC(C)(C)CO2)cc1)C(C)(C)C

InChI

InChI=1S/C19H31O3P/c1-17(2,3)14-9-10-16(15(11-14)18(4,5)6)22-23-20-12-19(7,8)13-21-23/h9-11H,12-13H2,1-8H3

Property Name	Value
Molecular Formula	C19H31O3P1
Molecular Weight	338.2
AlogP	5.96
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	27.69
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H31O3P1

Molecular Weight

338.2

AlogP

5.96

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

27.69

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	71519-95-4
NORMAN SUSDAT
PubChem	172819
ChemSpider	150944.0

Resources

Reference

CAS NUMBER

71519-95-4

NORMAN SUSDAT

PubChem

172819

ChemSpider

150944.0

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

1,3,2-DIOXAPHOSPHORINANE, 2-[2,4-BIS(1,1-DIMETHYLETHYL)PHENOXY]-5,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References