EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID80584015

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID80584015


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	PAYRUJLWNCNPSJ-PTQBSOBMSA-N
Smiles	N[13C]1=CC=CC=C1
InChI	InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i6+1

InChI Key

PAYRUJLWNCNPSJ-PTQBSOBMSA-N

Smiles

N[13C]1=CC=CC=C1

InChI

InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i6+1

Property Name	Value
Molecular Formula	C5[13C]H7N
Molecular Weight	94.06
AlogP	1.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	26.02
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C5[13C]H7N

Molecular Weight

94.06

AlogP

1.27

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

26.02

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	18960-62-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

18960-62-8

NORMAN SUSDAT


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1-~13~C)ANILINE

Structure

Physicochemical Descriptors

Cross References