EcoDrugPlus


Synonyms	NSC-154016
Molecule Category	Free-form
UNII	7J92C373RH
EPA CompTox	DTXSID20164032
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

NSC-154016

Molecule Category

Free-form

UNII

7J92C373RH

EPA CompTox

DTXSID20164032

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	WEPBGSIAWZTEJR-UHFFFAOYSA-N
Smiles	COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
InChI	InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3

InChI Key

WEPBGSIAWZTEJR-UHFFFAOYSA-N

Smiles

COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

InChI

InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3

Property Name	Value
Molecular Formula	C16H12O7
Molecular Weight	316.26
AlogP	1.86
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	116.45
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H12O7

Molecular Weight

316.26

AlogP

1.86

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

116.45

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1486-70-0
ChEMBL	CHEMBL163316
FDA SRS	7J92C373RH
PubChem	5280681
SureChEMBL	SCHEMBL380558
ZINC	ZINC05998596

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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-O-METHYLQUERCETIN

Structure

Physicochemical Descriptors

Cross References