EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DW4NV82JL9
EPA CompTox	DTXSID3066267

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DW4NV82JL9

EPA CompTox

DTXSID3066267


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

InChI Key

VOSUIKFOFHZNED-UHFFFAOYSA-N

Smiles

C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C

InChI

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

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	17832-16-5
NORMAN SUSDAT
FDA SRS	DW4NV82JL9
PubChem	87328
ChemSpider	78775.0

Resources

Reference

CAS NUMBER

17832-16-5

NORMAN SUSDAT

FDA SRS

DW4NV82JL9

PubChem

87328

ChemSpider

78775.0

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

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Structure

Physicochemical Descriptors

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