EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4059469

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4059469


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


InChI Key	NVSYANRBXPURRQ-UHFFFAOYSA-N
Smiles	[NH3+]Cc1cccc2c1cccc2
InChI	InChI=1S/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,12H2

InChI Key

NVSYANRBXPURRQ-UHFFFAOYSA-N

Smiles

[NH3+]Cc1cccc2c1cccc2

InChI

InChI=1S/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,12H2

Property Name	Value
Molecular Formula	C11H11N1
Molecular Weight	157.09
AlogP	2.3
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H11N1

Molecular Weight

157.09

AlogP

2.3

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	118-31-0
NORMAN SUSDAT
PubChem	8355
ChemSpider	8052.0

Resources

Reference

CAS NUMBER

118-31-0

NORMAN SUSDAT

PubChem

8355

ChemSpider

8052.0


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-NAPHTHALENEMETHANAMINE

Structure

Physicochemical Descriptors

Cross References