EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	037U5SR9KL
EPA CompTox	DTXSID30874251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

037U5SR9KL

EPA CompTox

DTXSID30874251


InChI Key	UGFMBZYKVQSQFX-UHFFFAOYSA-N
Smiles	CNC(C)Cc1ccc(OC)cc1
InChI	InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3

InChI Key

UGFMBZYKVQSQFX-UHFFFAOYSA-N

Smiles

CNC(C)Cc1ccc(OC)cc1

InChI

InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3

Property Name	Value
Molecular Formula	C11H17N1O1
Molecular Weight	179.13
AlogP	1.85
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	21.26
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H17N1O1

Molecular Weight

179.13

AlogP

1.85

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

21.26

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22331-70-0
NORMAN SUSDAT
FDA SRS	037U5SR9KL
PubChem	90766
ChemSpider	81951.0

Resources

Reference

CAS NUMBER

22331-70-0

NORMAN SUSDAT

FDA SRS

037U5SR9KL

PubChem

90766

ChemSpider

81951.0

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

PARA-METHOXY-N-METHYLAMPHETAMINE

Structure

Physicochemical Descriptors

Cross References