EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83E56U9G2L
EPA CompTox	DTXSID80189680

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83E56U9G2L

EPA CompTox

DTXSID80189680


InChI Key	VOCGEKMEZOPDFP-UHFFFAOYSA-N
Smiles	COc1cc2c(cc1)c(CC[NH3+])c[nH]2
InChI	InChI=1S/C11H14N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4-5,12H2,1H3

InChI Key

VOCGEKMEZOPDFP-UHFFFAOYSA-N

Smiles

COc1cc2c(cc1)c(CC[NH3+])c[nH]2

InChI

InChI=1S/C11H14N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4-5,12H2,1H3

Property Name	Value
Molecular Formula	C11H14N2O1
Molecular Weight	190.11
AlogP	1.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	51.04
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14N2O1

Molecular Weight

190.11

AlogP

1.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

51.04

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3610-36-4
NORMAN SUSDAT
FDA SRS	83E56U9G2L
PubChem	17654
ChemSpider	16686.0

Resources

Reference

CAS NUMBER

3610-36-4

NORMAN SUSDAT

FDA SRS

83E56U9G2L

PubChem

17654

ChemSpider

16686.0

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

2-(2-AMINOETHYL)-5-METHOXYINDOLE

Structure

Physicochemical Descriptors

Cross References