EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID70877241

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID70877241


InChI Key	BORHNVHYIYTKKC-UHFFFAOYSA-N
Smiles	CN1CCC(=CC1)C1=CC=CC=C1C
InChI	InChI=1S/C13H17N/c1-11-5-3-4-6-13(11)12-7-9-14(2)10-8-12/h3-7H,8-10H2,1-2H3

InChI Key

BORHNVHYIYTKKC-UHFFFAOYSA-N

Smiles

CN1CCC(=CC1)C1=CC=CC=C1C

InChI

InChI=1S/C13H17N/c1-11-5-3-4-6-13(11)12-7-9-14(2)10-8-12/h3-7H,8-10H2,1-2H3

Property Name	Value
Molecular Formula	C13H17N
Molecular Weight	187.14
AlogP	2.71
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	3.24
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H17N

Molecular Weight

187.14

AlogP

2.71

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

3.24

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	102417-86-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

102417-86-7

NORMAN SUSDAT

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

PYRIDINE, 1,2,3,6-TETRAHYDRO-1-METHYL-4-(2-METHY

Structure

Physicochemical Descriptors

Cross References