EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	36C8S7H3NZ
EPA CompTox	DTXSID9020825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

36C8S7H3NZ

EPA CompTox

DTXSID9020825


InChI Key	SGQVWNYSHWQNOS-UHFFFAOYSA-N
Smiles	COc1cc2c(oc3c2cccc3)cc1N
InChI	InChI=1S/C13H11NO2/c1-15-13-6-9-8-4-2-3-5-11(8)16-12(9)7-10(13)14/h2-7H,14H2,1H3

InChI Key

SGQVWNYSHWQNOS-UHFFFAOYSA-N

Smiles

COc1cc2c(oc3c2cccc3)cc1N

InChI

InChI=1S/C13H11NO2/c1-15-13-6-9-8-4-2-3-5-11(8)16-12(9)7-10(13)14/h2-7H,14H2,1H3

Property Name	Value
Molecular Formula	C13H11N1O2
Molecular Weight	213.08
AlogP	3.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	48.39
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H11N1O2

Molecular Weight

213.08

AlogP

3.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

48.39

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5834-17-3
NORMAN SUSDAT
FDA SRS	36C8S7H3NZ
PubChem	22086
ChemSpider	13116.0

Resources

Reference

CAS NUMBER

5834-17-3

NORMAN SUSDAT

FDA SRS

36C8S7H3NZ

PubChem

22086

ChemSpider

13116.0

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

2-METHOXY-3-AMINODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References