EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30188946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30188946


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


InChI Key	VSPMOFKIMQJPCS-UHFFFAOYSA-N
Smiles	OCOCOCOCc1ccccc1
InChI	InChI=1S/C10H14O4/c11-7-13-9-14-8-12-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChI Key

VSPMOFKIMQJPCS-UHFFFAOYSA-N

Smiles

OCOCOCOCc1ccccc1

InChI

InChI=1S/C10H14O4/c11-7-13-9-14-8-12-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2

Property Name	Value
Molecular Formula	C10H14O4
Molecular Weight	198.09
AlogP	1.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	47.92
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14O4

Molecular Weight

198.09

AlogP

1.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

47.92

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	35445-71-7
NORMAN SUSDAT
PubChem	3015780
ChemSpider	2283849.0

Resources

Reference

CAS NUMBER

35445-71-7

NORMAN SUSDAT

PubChem

3015780

ChemSpider

2283849.0


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).

(((PHENYLMETHOXY)METHOXY)METHOXY)METHANOL

Structure

Physicochemical Descriptors

Cross References