EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID30360922

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID30360922


InChI Key	YRYCIFUZSUMAAY-INIZCTEOSA-N
Smiles	C([C@@H]1NCCC2=CC=CC=C12)C1=CC=CC=C1
InChI	InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/t16-/m0/s1

InChI Key

YRYCIFUZSUMAAY-INIZCTEOSA-N

Smiles

C([C@@H]1NCCC2=CC=CC=C12)C1=CC=CC=C1

InChI

InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/t16-/m0/s1

Property Name	Value
Molecular Formula	C16H17N
Molecular Weight	223.14
AlogP	3.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H17N

Molecular Weight

223.14

AlogP

3.12

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	57680-86-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

57680-86-1

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SCHEMBL5284097

Structure

Physicochemical Descriptors

Cross References