EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1066104

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1066104


InChI Key	DGMTZMCDDBNVPU-UHFFFAOYSA-N
Smiles	O=C1OCCCCCCOC(=O)c2c1cccc2
InChI	InChI=1S/C14H16O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h3-4,7-8H,1-2,5-6,9-10H2

InChI Key

DGMTZMCDDBNVPU-UHFFFAOYSA-N

Smiles

O=C1OCCCCCCOC(=O)c2c1cccc2

InChI

InChI=1S/C14H16O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h3-4,7-8H,1-2,5-6,9-10H2

Property Name	Value
Molecular Formula	C14H16O4
Molecular Weight	248.1
AlogP	2.57
Hydrogen Bond Acceptor	4.0
Polar Surface Area	52.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H16O4

Molecular Weight

248.1

AlogP

2.57

Hydrogen Bond Acceptor

4.0

Polar Surface Area

52.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	16709-50-5
NORMAN SUSDAT
PubChem	117425
ChemSpider	104937.0

Resources

Reference

CAS NUMBER

16709-50-5

NORMAN SUSDAT

PubChem

117425

ChemSpider

104937.0

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

2,9-BENZODIOXACYCLODODECIN-1,10-DIONE, 3,4,5,6,7,8-HEXAHYDRO-

Structure

Physicochemical Descriptors

Cross References