EcoDrugPlus


Synonyms	Biphenyl dimethyl dicarboxylate Dimethyl 4,4'-biphenyldicarboxylate Nissel
Status
Molecule Category	UNKNOWN
UNII	K61BXA0U9C
EPA CompTox	DTXSID2061143

Synonyms

Biphenyl dimethyl dicarboxylate

Dimethyl 4,4'-biphenyldicarboxylate

Nissel

Status

Molecule Category

UNKNOWN

UNII

K61BXA0U9C

EPA CompTox

DTXSID2061143


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


InChI Key	BKRIRZXWWALTPU-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChI	InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3

InChI Key

BKRIRZXWWALTPU-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1

InChI

InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C16H14O4
Molecular Weight	270.28
AlogP	2.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H14O4

Molecular Weight

270.28

AlogP

2.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

52.6

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

20.0

Resources	Reference
ChEMBL	CHEMBL4297409
DrugBank	DB12475
FDA SRS	K61BXA0U9C
PubChem	13099
SureChEMBL	SCHEMBL68521
ZINC	ZINC000000132343

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC


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).

BIPHENYL DIMETHYL DICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References