EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YAT5RQ8XVN
EPA CompTox	DTXSID3051705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YAT5RQ8XVN

EPA CompTox

DTXSID3051705


InChI Key	LZEGUDFMCKJMPX-UHFFFAOYSA-N
Smiles	O=C1OCCOCCOC(=O)c2c1cccc2
InChI	InChI=1S/C12H12O5/c13-11-9-3-1-2-4-10(9)12(14)17-8-6-15-5-7-16-11/h1-4H,5-8H2

InChI Key

LZEGUDFMCKJMPX-UHFFFAOYSA-N

Smiles

O=C1OCCOCCOC(=O)c2c1cccc2

InChI

InChI=1S/C12H12O5/c13-11-9-3-1-2-4-10(9)12(14)17-8-6-15-5-7-16-11/h1-4H,5-8H2

Property Name	Value
Molecular Formula	C12H12O5
Molecular Weight	236.07
AlogP	1.03
Hydrogen Bond Acceptor	5.0
Polar Surface Area	61.83
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H12O5

Molecular Weight

236.07

AlogP

1.03

Hydrogen Bond Acceptor

5.0

Polar Surface Area

61.83

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	13988-26-6
NORMAN SUSDAT
FDA SRS	YAT5RQ8XVN
PubChem	84135
ChemSpider	75905.0

Resources

Reference

CAS NUMBER

13988-26-6

NORMAN SUSDAT

FDA SRS

YAT5RQ8XVN

PubChem

84135

ChemSpider

75905.0

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

3,4,6,7-TETRAHYDRO-2,5,8-BENZOTRIOXACYCLOUNDECIN-1,9-DIONE

Structure

Physicochemical Descriptors

Cross References