EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	WAENDPRPZPEBQR-UHFFFAOYSA-N
Smiles	CN(C)Cc1cc(ccc1O)C(C)=O
InChI	InChI=1S/C11H15NO2/c1-8(13)9-4-5-11(14)10(6-9)7-12(2)3/h4-6,14H,7H2,1-3H3

InChI Key

WAENDPRPZPEBQR-UHFFFAOYSA-N

Smiles

CN(C)Cc1cc(ccc1O)C(C)=O

InChI

InChI=1S/C11H15NO2/c1-8(13)9-4-5-11(14)10(6-9)7-12(2)3/h4-6,14H,7H2,1-3H3

Property Name	Value
Molecular Formula	C11H15N1O2
Molecular Weight	193.11
AlogP	1.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	40.54
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H15N1O2

Molecular Weight

193.11

AlogP

1.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

40.54

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	73096-98-7
NORMAN SUSDAT
PubChem	11252531
ChemSpider	9427558.0

Resources

Reference

CAS NUMBER

73096-98-7

NORMAN SUSDAT

PubChem

11252531

ChemSpider

9427558.0

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...

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Last update: Monday, 3 November 2025

1-[3-[(DIMETHYLAMINO)METHYL]-4-HYDROXYPHENYL]ETHANONE

Structure

Physicochemical Descriptors

Cross References