EcoDrugPlus


Keyword(s):	Industrial Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	4LA53WCH2Y
EPA CompTox	DTXSID5047956

Keyword(s):

Industrial Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

4LA53WCH2Y

EPA CompTox

DTXSID5047956


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


InChI Key	ZRDYULMDEGRWRC-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C(=O)c1ccc(O)c(O)c1O
InChI	InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

InChI Key

ZRDYULMDEGRWRC-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C(=O)c1ccc(O)c(O)c1O

InChI

InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

Property Name	Value
Molecular Formula	C13H10O5
Molecular Weight	246.05
AlogP	1.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	97.99
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H10O5

Molecular Weight

246.05

AlogP

1.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

97.99

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	31127-54-5
NORMAN SUSDAT
FDA SRS	4LA53WCH2Y
PubChem	919792
ChemSpider	802974.0

Resources

Reference

CAS NUMBER

31127-54-5

NORMAN SUSDAT

FDA SRS

4LA53WCH2Y

PubChem

919792

ChemSpider

802974.0


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).

2,3,4,4'-TETRAHYDROXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References