EcoDrugPlus


Keyword(s):	Natural Toxins ; Indoor Environment Substances ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50859409

Keyword(s):

Natural Toxins ; Indoor Environment Substances ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50859409


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


InChI Key	MTXSIJUGVMTTMU-UHFFFAOYSA-N
Smiles	c1cc(cnc1)C2CCCCN2
InChI	InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

InChI Key

MTXSIJUGVMTTMU-UHFFFAOYSA-N

Smiles

c1cc(cnc1)C2CCCCN2

InChI

InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

Property Name	Value
Molecular Formula	C10H14N2
Molecular Weight	162.12
AlogP	1.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	24.92
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14N2

Molecular Weight

162.12

AlogP

1.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

24.92

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13078-04-1
NORMAN SUSDAT
PubChem	2181
ChemSpider	21106257.0

Resources

Reference

CAS NUMBER

13078-04-1

NORMAN SUSDAT

PubChem

2181

ChemSpider

21106257.0


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).

(+/-)-ANABASINE

Structure

Physicochemical Descriptors

Cross References