EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30214496

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30214496


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


InChI Key	BACWCXKATFIVFS-JQCXWYLXSA-N
Smiles	OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O)[C@H]12
InChI	InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1

InChI Key

BACWCXKATFIVFS-JQCXWYLXSA-N

Smiles

OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O)[C@H]12

InChI

InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1

Property Name	Value
Molecular Formula	C9H12O4
Molecular Weight	184.07
AlogP	-0.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	69.92
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H12O4

Molecular Weight

184.07

AlogP

-0.63

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

69.92

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	64274-28-8
NORMAN SUSDAT
PubChem	163040
ChemSpider	143116.0

Resources

Reference

CAS NUMBER

64274-28-8

NORMAN SUSDAT

PubChem

163040

ChemSpider

143116.0


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).

AUCUBIGENIN

Structure

Physicochemical Descriptors

Cross References