EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3Q14B666VM

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3Q14B666VM


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


InChI Key	YONLFQNRGZXBBF-OKILXGFUSA-N
Smiles	[O-]C(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c2ccccc2)C([O-])=O
InChI	InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14+

InChI Key

YONLFQNRGZXBBF-OKILXGFUSA-N

Smiles

[O-]C(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c2ccccc2)C([O-])=O

InChI

InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14+

Property Name	Value
Molecular Formula	C18H14O8
Molecular Weight	358.07
AlogP	1.61
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	127.2
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H14O8

Molecular Weight

358.07

AlogP

1.61

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

127.2

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	62708-56-9
NORMAN SUSDAT
FDA SRS	3Q14B666VM

Resources

Reference

CAS NUMBER

62708-56-9

NORMAN SUSDAT

FDA SRS

3Q14B666VM


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).

(-)-DIBENZOYL-L-TARTARIC ACID

Structure

Physicochemical Descriptors

Cross References