EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID7058705

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID7058705


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


InChI Key	ADFCQWZHKCXPAJ-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C1COc2cc(O)ccc2C1
InChI	InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2

InChI Key

ADFCQWZHKCXPAJ-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C1COc2cc(O)ccc2C1

InChI

InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2

Property Name	Value
Molecular Formula	C15H14O3
Molecular Weight	242.09
AlogP	2.82
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	49.69
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14O3

Molecular Weight

242.09

AlogP

2.82

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

49.69

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94105-90-5
NORMAN SUSDAT
PubChem	382975
ChemSpider	339332.0

Resources

Reference

CAS NUMBER

94105-90-5

NORMAN SUSDAT

PubChem

382975

ChemSpider

339332.0


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).

(R,S)-EQUOL

Structure

Physicochemical Descriptors

Cross References