EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID0023244

Keyword(s):

Drinking Water Chemicals ; Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID0023244


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


InChI Key	MBBZMMPHUWSWHV-UHFFFAOYSA-N
Smiles	CNCC(O)C(O)C(O)C(O)CO
InChI	InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3

InChI Key

MBBZMMPHUWSWHV-UHFFFAOYSA-N

Smiles

CNCC(O)C(O)C(O)C(O)CO

InChI

InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3

Property Name	Value
Molecular Formula	C7H17N1O5
Molecular Weight	195.11
AlogP	-3.36
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	113.18
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H17N1O5

Molecular Weight

195.11

AlogP

-3.36

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

113.18

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6284-40-8
NORMAN SUSDAT
PubChem	4049
ChemSpider	3909.0

Resources

Reference

CAS NUMBER

6284-40-8

NORMAN SUSDAT

PubChem

4049

ChemSpider

3909.0


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).

(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOL

Structure

Physicochemical Descriptors

Cross References