EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	79W1P4OQK4
EPA CompTox	DTXSID4064212

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

79W1P4OQK4

EPA CompTox

DTXSID4064212


InChI Key	PLCFYBDYBCOLSP-UHFFFAOYSA-N
Smiles	OC(CC(=O)OCC=C)(CC(=O)OCC=C)C(=O)OCC=C
InChI	InChI=1S/C15H20O7/c1-4-7-20-12(16)10-15(19,14(18)22-9-6-3)11-13(17)21-8-5-2/h4-6,19H,1-3,7-11H2

InChI Key

PLCFYBDYBCOLSP-UHFFFAOYSA-N

Smiles

OC(CC(=O)OCC=C)(CC(=O)OCC=C)C(=O)OCC=C

InChI

InChI=1S/C15H20O7/c1-4-7-20-12(16)10-15(19,14(18)22-9-6-3)11-13(17)21-8-5-2/h4-6,19H,1-3,7-11H2

Property Name	Value
Molecular Formula	C15H20O7
Molecular Weight	312.12
AlogP	0.69
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	99.13
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H20O7

Molecular Weight

312.12

AlogP

0.69

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

99.13

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6299-73-6
NORMAN SUSDAT
FDA SRS	79W1P4OQK4
PubChem	80534
ChemSpider	72733.0

Resources

Reference

CAS NUMBER

6299-73-6

NORMAN SUSDAT

FDA SRS

79W1P4OQK4

PubChem

80534

ChemSpider

72733.0

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

1,2,3-PROPANETRICARBOXYLIC ACID, 2-HYDROXY-, TRI-2-PROPENYL ESTER

Structure

Physicochemical Descriptors

Cross References