EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	O7A3GV2PNX
EPA CompTox	DTXSID70903059

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

O7A3GV2PNX

EPA CompTox

DTXSID70903059


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


InChI Key	JRZGPXSSNPTNMA-UHFFFAOYSA-N
Smiles	NC1CCCc2ccccc12
InChI	InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2

InChI Key

JRZGPXSSNPTNMA-UHFFFAOYSA-N

Smiles

NC1CCCc2ccccc12

InChI

InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2

Property Name	Value
Molecular Formula	C10H13N1
Molecular Weight	147.1
AlogP	2.02
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	11.0

Property Name

Value

Molecular Formula

C10H13N1

Molecular Weight

147.1

AlogP

2.02

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

11.0

Resources	Reference
CAS NUMBER	2217-40-5
NORMAN SUSDAT
FDA SRS	O7A3GV2PNX
PubChem	18066
ChemSpider	17067.0

Resources

Reference

CAS NUMBER

2217-40-5

NORMAN SUSDAT

FDA SRS

O7A3GV2PNX

PubChem

18066

ChemSpider

17067.0


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-AMINOTETRALIN

Structure

Physicochemical Descriptors

Cross References