EcoDrugPlus


Keyword(s):	Human Metabolites ; Drinking Water Chemicals ; Human Neurotoxin
Molecule Category	Free-form
UNII	56W89FBX3E
EPA CompTox	DTXSID6026115

Keyword(s):

Human Metabolites ; Drinking Water Chemicals ; Human Neurotoxin

Molecule Category

Free-form

UNII

56W89FBX3E

EPA CompTox

DTXSID6026115


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


InChI Key	UWYZHKAOTLEWKK-UHFFFAOYSA-N
Smiles	C1Cc2ccccc2CN1
InChI	InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

InChI Key

UWYZHKAOTLEWKK-UHFFFAOYSA-N

Smiles

C1Cc2ccccc2CN1

InChI

InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

Property Name	Value
Molecular Formula	C9H11N1
Molecular Weight	133.09
AlogP	1.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	12.03
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H11N1

Molecular Weight

133.09

AlogP

1.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

12.03

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	91-21-4
NORMAN SUSDAT
FDA SRS	56W89FBX3E
PubChem	7046
ChemSpider	6779.0

Resources

Reference

CAS NUMBER

91-21-4

NORMAN SUSDAT

FDA SRS

56W89FBX3E

PubChem

7046

ChemSpider

6779.0


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).

1,2,3,4-TETRAHYDROISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References