EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QTM6OJZ56S
EPA CompTox	DTXSID00187789

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QTM6OJZ56S

EPA CompTox

DTXSID00187789


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


InChI Key	ONYNOPPOVKYGRS-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C=C1)C=CN2
InChI	InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3

InChI Key

ONYNOPPOVKYGRS-UHFFFAOYSA-N

Smiles

CC1=CC2=C(C=C1)C=CN2

InChI

InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3

Property Name	Value
Molecular Formula	C9H9N1
Molecular Weight	131.07
AlogP	2.48
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	15.79
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H9N1

Molecular Weight

131.07

AlogP

2.48

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

15.79

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	3420-02-8
NORMAN SUSDAT
FDA SRS	QTM6OJZ56S
PubChem	137928
ChemSpider	121576.0

Resources

Reference

CAS NUMBER

3420-02-8

NORMAN SUSDAT

FDA SRS

QTM6OJZ56S

PubChem

137928

ChemSpider

121576.0


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).

1H-INDOLE, 6-METHYL-

Structure

Physicochemical Descriptors

Cross References