EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	245KPZ3W9R
EPA CompTox	DTXSID4059095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

245KPZ3W9R

EPA CompTox

DTXSID4059095


InChI Key	OQMWAQGCEOMWNZ-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)OCC
InChI	InChI=1S/C16H18O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3

InChI Key

OQMWAQGCEOMWNZ-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)OCC

InChI

InChI=1S/C16H18O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C16H18O6
Molecular Weight	306.11
AlogP	1.96
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	86.74
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H18O6

Molecular Weight

306.11

AlogP

1.96

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

86.74

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	93-94-7
NORMAN SUSDAT
FDA SRS	245KPZ3W9R
PubChem	66741
ChemSpider	60107.0

Resources

Reference

CAS NUMBER

93-94-7

NORMAN SUSDAT

FDA SRS

245KPZ3W9R

PubChem

66741

ChemSpider

60107.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIETHYL TEREPHTHALOYLDIACETETATE

Structure

Physicochemical Descriptors

Cross References