EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6FRL4L3Z7V
EPA CompTox	DTXSID70209846

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6FRL4L3Z7V

EPA CompTox

DTXSID70209846


InChI Key	NCIKQJBVUNUXLW-UHFFFAOYSA-N
Smiles	CNCCC1=CNC2=CC=CC=C21
InChI	InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

InChI Key

NCIKQJBVUNUXLW-UHFFFAOYSA-N

Smiles

CNCCC1=CNC2=CC=CC=C21

InChI

InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

Property Name	Value
Molecular Formula	C11H14N2
Molecular Weight	174.12
AlogP	1.93
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	27.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14N2

Molecular Weight

174.12

AlogP

1.93

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

27.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	61-49-4
NORMAN SUSDAT
FDA SRS	6FRL4L3Z7V
PubChem	6088
ChemSpider	5863.0

Resources

Reference

CAS NUMBER

61-49-4

NORMAN SUSDAT

FDA SRS

6FRL4L3Z7V

PubChem

6088

ChemSpider

5863.0

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, 23^rd March 2026

N-METHYLTRYPTAMINE

Structure

Physicochemical Descriptors

Cross References