EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	U4A4H92H2N
EPA CompTox	DTXSID20177086

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

U4A4H92H2N

EPA CompTox

DTXSID20177086


InChI Key	VGVNNMLKTSWBAR-UHFFFAOYSA-N
Smiles	COC1=C2C=COC2=NC2=C1C=CC=C2O
InChI	InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3

InChI Key

VGVNNMLKTSWBAR-UHFFFAOYSA-N

Smiles

COC1=C2C=COC2=NC2=C1C=CC=C2O

InChI

InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3

Property Name	Value
Molecular Formula	C12H9NO3
Molecular Weight	215.06
AlogP	2.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	55.49
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9NO3

Molecular Weight

215.06

AlogP

2.7

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

55.49

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2255-50-7
NORMAN SUSDAT
FDA SRS	U4A4H92H2N
PubChem	164950
ChemSpider	144611.0

Resources

Reference

CAS NUMBER

2255-50-7

NORMAN SUSDAT

FDA SRS

U4A4H92H2N

PubChem

164950

ChemSpider

144611.0

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

FURO(2,3-B)QUINOLIN-8-OL, 4-METHOXY-

Structure

Physicochemical Descriptors

Cross References