EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4PH4SV78AQ
EPA CompTox	DTXSID10175516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4PH4SV78AQ

EPA CompTox

DTXSID10175516


InChI Key	KNUANRUJDWJWGY-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)c1ccc(cc1)P(=O)(OCC)OCC
InChI	InChI=1S/C14H24O6P2/c1-5-17-21(15,18-6-2)13-9-11-14(12-10-13)22(16,19-7-3)20-8-4/h9-12H,5-8H2,1-4H3

InChI Key

KNUANRUJDWJWGY-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)c1ccc(cc1)P(=O)(OCC)OCC

InChI

InChI=1S/C14H24O6P2/c1-5-17-21(15,18-6-2)13-9-11-14(12-10-13)22(16,19-7-3)20-8-4/h9-12H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C14H24O6P2
Molecular Weight	350.1
AlogP	3.47
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	71.06
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H24O6P2

Molecular Weight

350.1

AlogP

3.47

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

71.06

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	21267-14-1
NORMAN SUSDAT
FDA SRS	4PH4SV78AQ
PubChem	88843
ChemSpider	80164.0

Resources

Reference

CAS NUMBER

21267-14-1

NORMAN SUSDAT

FDA SRS

4PH4SV78AQ

PubChem

88843

ChemSpider

80164.0

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

TETRAETHYL 1,4-PHENYLENEBISPHOSPHONATE

Structure

Physicochemical Descriptors

Cross References