EcoDrugPlus


Keyword(s):	Natural Toxins ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID50889347

Keyword(s):

Natural Toxins ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID50889347


InChI Key	DLNKOYKMWOXYQA-IONNQARKSA-N
Smiles	C[C@@H]([C@H](c1ccccc1)O)N
InChI	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

InChI Key

DLNKOYKMWOXYQA-IONNQARKSA-N

Smiles

C[C@@H]([C@H](c1ccccc1)O)N

InChI

InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

Property Name	Value
Molecular Formula	C9H13NO
Molecular Weight	151.1
AlogP	1.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	46.25
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H13NO

Molecular Weight

151.1

AlogP

1.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

46.25

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	492-39-7
NORMAN SUSDAT
PubChem	441457
ChemSpider	390189.0

Resources

Reference

CAS NUMBER

492-39-7

NORMAN SUSDAT

PubChem

441457

ChemSpider

390189.0


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).

BENZENEMETHANOL, .ALPHA.-[(1S)-1-AMINOETHYL]-, (.ALPHA.S)- (CATHINE)

Structure

Physicochemical Descriptors

Cross References