EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	6P8GZM6LZU
EPA CompTox	DTXSID401021166

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

6P8GZM6LZU

EPA CompTox

DTXSID401021166


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


InChI Key	FMCGSUUBYTWNDP-GXSJLCMTSA-N
Smiles	C[C@@H]([C@H](C1=CC=CC=C1)O)N(C)C
InChI	InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1

InChI Key

FMCGSUUBYTWNDP-GXSJLCMTSA-N

Smiles

C[C@@H]([C@H](C1=CC=CC=C1)O)N(C)C

InChI

InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1

Property Name	Value
Molecular Formula	C11H17NO
Molecular Weight	179.13
AlogP	1.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.47
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H17NO

Molecular Weight

179.13

AlogP

1.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.47

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	51018-28-1
NORMAN SUSDAT
FDA SRS	6P8GZM6LZU
PubChem	7059596
ChemSpider	5415764.0

Resources

Reference

CAS NUMBER

51018-28-1

NORMAN SUSDAT

FDA SRS

6P8GZM6LZU

PubChem

7059596

ChemSpider

5415764.0


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).

(+)-N-METHYLPSEUDOEPHEDRINE

Structure

Physicochemical Descriptors

Cross References