EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VY2VGK4A37
EPA CompTox	DTXSID80169765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VY2VGK4A37

EPA CompTox

DTXSID80169765


InChI Key	FUDYRLUSXBRPIA-UHFFFAOYSA-N
Smiles	[NH3+]Cc1cc2c(OCCO2)cc1
InChI	InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2

InChI Key

FUDYRLUSXBRPIA-UHFFFAOYSA-N

Smiles

[NH3+]Cc1cc2c(OCCO2)cc1

InChI

InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	0.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	44.48
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

0.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

44.48

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	17413-10-4
NORMAN SUSDAT
FDA SRS	VY2VGK4A37
PubChem	87102
ChemSpider	78569.0

Resources

Reference

CAS NUMBER

17413-10-4

NORMAN SUSDAT

FDA SRS

VY2VGK4A37

PubChem

87102

ChemSpider

78569.0

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

2,3-DIHYDRO-1,4-BENZODIOXIN-6-METHYLAMINE

Structure

Physicochemical Descriptors

Cross References