EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0NK0KYZ30R
EPA CompTox	DTXSID50232617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0NK0KYZ30R

EPA CompTox

DTXSID50232617


InChI Key	SBUMIGFDXJIPLE-UHFFFAOYSA-N
Smiles	COc1ccc(NCCO)cc1N
InChI	InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3

InChI Key

SBUMIGFDXJIPLE-UHFFFAOYSA-N

Smiles

COc1ccc(NCCO)cc1N

InChI

InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3

Property Name	Value
Molecular Formula	C9H14N2O2
Molecular Weight	182.11
AlogP	0.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	67.51
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H14N2O2

Molecular Weight

182.11

AlogP

0.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

67.51

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	83763-47-7
NORMAN SUSDAT
FDA SRS	0NK0KYZ30R
PubChem	3019283
ChemSpider	2286559.0

Resources

Reference

CAS NUMBER

83763-47-7

NORMAN SUSDAT

FDA SRS

0NK0KYZ30R

PubChem

3019283

ChemSpider

2286559.0

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-AMINO-4-HYDROXYETHYLAMINOANISOLE

Structure

Physicochemical Descriptors

Cross References