EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PM2R53I3C9
EPA CompTox	DTXSID6051809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PM2R53I3C9

EPA CompTox

DTXSID6051809


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


InChI Key	IMHDGJOMLMDPJN-UHFFFAOYSA-N
Smiles	Oc1ccccc1-c1ccccc1O
InChI	InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H

InChI Key

IMHDGJOMLMDPJN-UHFFFAOYSA-N

Smiles

Oc1ccccc1-c1ccccc1O

InChI

InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H

Property Name	Value
Molecular Formula	C12H10O2
Molecular Weight	186.07
AlogP	2.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.46
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10O2

Molecular Weight

186.07

AlogP

2.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.46

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1806-29-7
NORMAN SUSDAT
FDA SRS	PM2R53I3C9
PubChem	15731
ChemSpider	14959.0

Resources

Reference

CAS NUMBER

1806-29-7

NORMAN SUSDAT

FDA SRS

PM2R53I3C9

PubChem

15731

ChemSpider

14959.0


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).

(1,1'-BIPHENYL)-2,2'-DIOL

Structure

Physicochemical Descriptors

Cross References