EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4MJD3RL023
EPA CompTox	DTXSID4044901

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4MJD3RL023

EPA CompTox

DTXSID4044901


InChI Key	GRPURDFRFHUDSP-UHFFFAOYSA-N
Smiles	C=CCOC(=O)c1cc(C(=O)OCC=C)c(cc1)C(=O)OCC=C
InChI	InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2

InChI Key

GRPURDFRFHUDSP-UHFFFAOYSA-N

Smiles

C=CCOC(=O)c1cc(C(=O)OCC=C)c(cc1)C(=O)OCC=C

InChI

InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2

Property Name	Value
Molecular Formula	C18H18O6
Molecular Weight	330.11
AlogP	2.72
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	78.9
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H18O6

Molecular Weight

330.11

AlogP

2.72

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

78.9

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2694-54-4
NORMAN SUSDAT
FDA SRS	4MJD3RL023
PubChem	75903
ChemSpider	68408.0

Resources

Reference

CAS NUMBER

2694-54-4

NORMAN SUSDAT

FDA SRS

4MJD3RL023

PubChem

75903

ChemSpider

68408.0

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 TRIMELLITATE

Structure

Physicochemical Descriptors

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