EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HK69P7LHS6
EPA CompTox	DTXSID3066687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HK69P7LHS6

EPA CompTox

DTXSID3066687


InChI Key	MTQOKMDKQJVMSO-UHFFFAOYSA-N
Smiles	CNCC(=O)c1ccc(O)cc1
InChI	InChI=1S/C9H11NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,10-11H,6H2,1H3

InChI Key

MTQOKMDKQJVMSO-UHFFFAOYSA-N

Smiles

CNCC(=O)c1ccc(O)cc1

InChI

InChI=1S/C9H11NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,10-11H,6H2,1H3

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	0.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	49.33
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

0.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

49.33

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	21213-89-8
NORMAN SUSDAT
FDA SRS	HK69P7LHS6
PubChem	88825
ChemSpider	80150.0

Resources

Reference

CAS NUMBER

21213-89-8

NORMAN SUSDAT

FDA SRS

HK69P7LHS6

PubChem

88825

ChemSpider

80150.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ETHANONE, 1-(4-HYDROXYPHENYL)-2-(METHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References