EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8NA5T44A2N
EPA CompTox	DTXSID8063597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8NA5T44A2N

EPA CompTox

DTXSID8063597


InChI Key	DGLIOWSKNOCHEX-UHFFFAOYSA-N
Smiles	CNCc1ccco1
InChI	InChI=1S/C6H9NO/c1-7-5-6-3-2-4-8-6/h2-4,7H,5H2,1H3

InChI Key

DGLIOWSKNOCHEX-UHFFFAOYSA-N

Smiles

CNCc1ccco1

InChI

InChI=1S/C6H9NO/c1-7-5-6-3-2-4-8-6/h2-4,7H,5H2,1H3

Property Name	Value
Molecular Formula	C6H9N1O1
Molecular Weight	111.07
AlogP	1.0
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	25.17
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H9N1O1

Molecular Weight

111.07

AlogP

1.0

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

25.17

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	4753-75-7
NORMAN SUSDAT
FDA SRS	8NA5T44A2N
PubChem	78492
ChemSpider	70857.0

Resources

Reference

CAS NUMBER

4753-75-7

NORMAN SUSDAT

FDA SRS

8NA5T44A2N

PubChem

78492

ChemSpider

70857.0

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-FURANMETHANAMINE, N-METHYL-

Structure

Physicochemical Descriptors

Cross References