EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	LJ54R4Z029
EPA CompTox	DTXSID8022406

Keyword(s):

Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

LJ54R4Z029

EPA CompTox

DTXSID8022406


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


InChI Key	ZXDDPOHVAMWLBH-UHFFFAOYSA-N
Smiles	Oc1ccc(C(=O)c2ccccc2)c(O)c1
InChI	InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

InChI Key

ZXDDPOHVAMWLBH-UHFFFAOYSA-N

Smiles

Oc1ccc(C(=O)c2ccccc2)c(O)c1

InChI

InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

Property Name	Value
Molecular Formula	C13H10O3
Molecular Weight	214.06
AlogP	2.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10O3

Molecular Weight

214.06

AlogP

2.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	131-56-6
NORMAN SUSDAT
FDA SRS	LJ54R4Z029
PubChem	8572
ChemSpider	8254.0

Resources

Reference

CAS NUMBER

131-56-6

NORMAN SUSDAT

FDA SRS

LJ54R4Z029

PubChem

8572

ChemSpider

8254.0


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).

2,4-DIHYDROXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References