EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	438QR76R88
EPA CompTox	DTXSID30196182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

438QR76R88

EPA CompTox

DTXSID30196182


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


InChI Key	YYEWRNLQOAIQDL-UHFFFAOYSA-N
Smiles	OC(=O)c1c(cc(cc1)c1ccccc1)C(=O)O
InChI	InChI=1S/C14H10O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)

InChI Key

YYEWRNLQOAIQDL-UHFFFAOYSA-N

Smiles

OC(=O)c1c(cc(cc1)c1ccccc1)C(=O)O

InChI

InChI=1S/C14H10O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)

Property Name	Value
Molecular Formula	C14H10O4
Molecular Weight	242.06
AlogP	2.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	74.6
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10O4

Molecular Weight

242.06

AlogP

2.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

74.6

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4445-58-3
NORMAN SUSDAT
FDA SRS	438QR76R88
PubChem	78188
ChemSpider	70564.0

Resources

Reference

CAS NUMBER

4445-58-3

NORMAN SUSDAT

FDA SRS

438QR76R88

PubChem

78188

ChemSpider

70564.0


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)-3,4-DICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References