EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID901221583

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID901221583


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


InChI Key	YOBNKFROEGVQPW-AXMZGBSTSA-N
Smiles	C1C[C@@H]([C@@]2([C@H](C[C@H]1N2)O)O)O
InChI	InChI=1S/C7H13NO3/c9-5-2-1-4-3-6(10)7(5,11)8-4/h4-6,8-11H,1-3H2/t4-,5-,6-,7-/m0/s1

InChI Key

YOBNKFROEGVQPW-AXMZGBSTSA-N

Smiles

C1C[C@@H]([C@@]2([C@H](C[C@H]1N2)O)O)O

InChI

InChI=1S/C7H13NO3/c9-5-2-1-4-3-6(10)7(5,11)8-4/h4-6,8-11H,1-3H2/t4-,5-,6-,7-/m0/s1

Property Name	Value
Molecular Formula	C7H13NO3
Molecular Weight	159.09
AlogP	-1.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	0.0
Polar Surface Area	72.72
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H13NO3

Molecular Weight

159.09

AlogP

-1.45

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

0.0

Polar Surface Area

72.72

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	177794-04-6
NORMAN SUSDAT
PubChem	10797034
ChemSpider	8972340.0

Resources

Reference

CAS NUMBER

177794-04-6

NORMAN SUSDAT

PubChem

10797034

ChemSpider

8972340.0


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).

(1S,2S,5S,7S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,7-TRIOL

Structure

Physicochemical Descriptors

Cross References