EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	QO1J4DA0RG
EPA CompTox	DTXSID00197287

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

QO1J4DA0RG

EPA CompTox

DTXSID00197287


InChI Key	QBZKHNHPZMJJJI-UHFFFAOYSA-N
Smiles	COC1=C2C=COC2=CC2=C1C(=O)C=C(CO)O2
InChI	InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3

InChI Key

QBZKHNHPZMJJJI-UHFFFAOYSA-N

Smiles

COC1=C2C=COC2=CC2=C1C(=O)C=C(CO)O2

InChI

InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3

Property Name	Value
Molecular Formula	C13H10O5
Molecular Weight	246.05
AlogP	2.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	72.81
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H10O5

Molecular Weight

246.05

AlogP

2.04

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

72.81

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	478-79-5
NORMAN SUSDAT
FDA SRS	QO1J4DA0RG
PubChem	164613
ChemSpider	144309.0

Resources

Reference

CAS NUMBER

478-79-5

NORMAN SUSDAT

FDA SRS

QO1J4DA0RG

PubChem

164613

ChemSpider

144309.0

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

5H-FURO(3,2-G)(1)BENZOPYRAN-5-ONE, 7-(HYDROXYMETHYL)-4-METHOXY-

Structure

Physicochemical Descriptors

Cross References