EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5INO747KFF
EPA CompTox	DTXSID5061827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5INO747KFF

EPA CompTox

DTXSID5061827


InChI Key	XHGIFBQQEGRTPB-UHFFFAOYSA-N
Smiles	C=CCOP(=O)(OCC=C)OCC=C
InChI	InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2

InChI Key

XHGIFBQQEGRTPB-UHFFFAOYSA-N

Smiles

C=CCOP(=O)(OCC=C)OCC=C

InChI

InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2

Property Name	Value
Molecular Formula	C9H15O4P1
Molecular Weight	218.07
AlogP	2.7
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	44.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H15O4P1

Molecular Weight

218.07

AlogP

2.7

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

44.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1623-19-4
NORMAN SUSDAT
FDA SRS	5INO747KFF
PubChem	15390
ChemSpider	14649.0

Resources

Reference

CAS NUMBER

1623-19-4

NORMAN SUSDAT

FDA SRS

5INO747KFF

PubChem

15390

ChemSpider

14649.0

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

TRIALLYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References