EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	65027TMI0H
EPA CompTox	DTXSID10167835

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

65027TMI0H

EPA CompTox

DTXSID10167835


InChI Key	CFTOTSJVQRFXOF-UHFFFAOYSA-N
Smiles	C1CNCC2=C1C3=CC=CC=C3N2
InChI	InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2

InChI Key

CFTOTSJVQRFXOF-UHFFFAOYSA-N

Smiles

C1CNCC2=C1C3=CC=CC=C3N2

InChI

InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2

Property Name	Value
Molecular Formula	C11H12N2
Molecular Weight	172.1
AlogP	1.81
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Polar Surface Area	27.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H12N2

Molecular Weight

172.1

AlogP

1.81

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Polar Surface Area

27.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	16502-01-5
NORMAN SUSDAT
FDA SRS	65027TMI0H
PubChem	107838
ChemSpider	96979.0

Resources

Reference

CAS NUMBER

16502-01-5

NORMAN SUSDAT

FDA SRS

65027TMI0H

PubChem

107838

ChemSpider

96979.0

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

TRYPTOLINE

Structure

Physicochemical Descriptors

Cross References