EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GT33R7Q58G
EPA CompTox	DTXSID90874252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GT33R7Q58G

EPA CompTox

DTXSID90874252


InChI Key	DQWOZMUBHQPFFF-UHFFFAOYSA-N
Smiles	CC(CC1=C(C=C(C=C1)OC)OC)N
InChI	InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3

InChI Key

DQWOZMUBHQPFFF-UHFFFAOYSA-N

Smiles

CC(CC1=C(C=C(C=C1)OC)OC)N

InChI

InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3

Property Name	Value
Molecular Formula	C11H17N1O2
Molecular Weight	195.13
AlogP	1.59
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	44.48
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H17N1O2

Molecular Weight

195.13

AlogP

1.59

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

44.48

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	23690-13-3
NORMAN SUSDAT
FDA SRS	GT33R7Q58G
PubChem	141047
ChemSpider	15469.0

Resources

Reference

CAS NUMBER

23690-13-3

NORMAN SUSDAT

FDA SRS

GT33R7Q58G

PubChem

141047

ChemSpider

15469.0

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

2,4-DIMETHOXYAMPHETAMINE

Structure

Physicochemical Descriptors

Cross References