EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9063245

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9063245


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


InChI Key	ZRIRUWWYQXWRNY-UHFFFAOYSA-N
Smiles	CC(C)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1
InChI	InChI=1S/C19H24O6/c1-19(2,15-3-11(7-20)17(24)12(4-15)8-21)16-5-13(9-22)18(25)14(6-16)10-23/h3-6,20-25H,7-10H2,1-2H3

InChI Key

ZRIRUWWYQXWRNY-UHFFFAOYSA-N

Smiles

CC(C)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1

InChI

InChI=1S/C19H24O6/c1-19(2,15-3-11(7-20)17(24)12(4-15)8-21)16-5-13(9-22)18(25)14(6-16)10-23/h3-6,20-25H,7-10H2,1-2H3

Property Name	Value
Molecular Formula	C19H24O6
Molecular Weight	348.16
AlogP	1.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	121.38
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H24O6

Molecular Weight

348.16

AlogP

1.39

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

121.38

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3957-22-0
NORMAN SUSDAT
PubChem	77564
ChemSpider	69969.0

Resources

Reference

CAS NUMBER

3957-22-0

NORMAN SUSDAT

PubChem

77564

ChemSpider

69969.0


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).

1,3-BENZENEDIMETHANOL, 5,5'-(1-METHYLETHYLIDENE)BIS[2-HYDROXY-

Structure

Physicochemical Descriptors

Cross References