EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C8Q3W2622L
EPA CompTox	DTXSID70162841

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C8Q3W2622L

EPA CompTox

DTXSID70162841


InChI Key	SGGBZKQTWMKXHD-UHFFFAOYSA-N
Smiles	Cc1cccc2c1[nH]cc2CCN
InChI	InChI=1S/C11H14N2/c1-8-3-2-4-10-9(5-6-12)7-13-11(8)10/h2-4,7,13H,5-6,12H2,1H3

InChI Key

SGGBZKQTWMKXHD-UHFFFAOYSA-N

Smiles

Cc1cccc2c1[nH]cc2CCN

InChI

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

Property Name	Value
Molecular Formula	C11H14N2
Molecular Weight	174.12
AlogP	1.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	41.81
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14N2

Molecular Weight

174.12

AlogP

1.98

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

41.81

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	14490-05-2
NORMAN SUSDAT
FDA SRS	C8Q3W2622L
PubChem	26714
ChemSpider	24888.0

Resources

Reference

CAS NUMBER

14490-05-2

NORMAN SUSDAT

FDA SRS

C8Q3W2622L

PubChem

26714

ChemSpider

24888.0

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, 3 November 2025

7-METHYLTRYPTAMINE

Structure

Physicochemical Descriptors

Cross References