EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	J03N0KJ42I
EPA CompTox	DTXSID60195941

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

J03N0KJ42I

EPA CompTox

DTXSID60195941


InChI Key	FMEHGPQTMOPUGM-UHFFFAOYSA-N
Smiles	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1
InChI	InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3

InChI Key

FMEHGPQTMOPUGM-UHFFFAOYSA-N

Smiles

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1

InChI

InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3

Property Name	Value
Molecular Formula	C17H14O7
Molecular Weight	330.07
AlogP	2.59
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	109.36
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H14O7

Molecular Weight

330.07

AlogP

2.59

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

109.36

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	4382-17-6
NORMAN SUSDAT
FDA SRS	J03N0KJ42I
PubChem	5316900
ChemSpider	4475867.0

Resources

Reference

CAS NUMBER

4382-17-6

NORMAN SUSDAT

FDA SRS

J03N0KJ42I

PubChem

5316900

ChemSpider

4475867.0

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

3,3'-DI-O-METHYLQUERCETIN

Structure

Physicochemical Descriptors

Cross References