EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80580279

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80580279


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


InChI Key	IXKFWNVFUXXEFY-UHFFFAOYSA-N
Smiles	C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=C(C=CC(=C4)Cl)F
InChI	InChI=1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)

InChI Key

IXKFWNVFUXXEFY-UHFFFAOYSA-N

Smiles

C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=C(C=CC(=C4)Cl)F

InChI

InChI=1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)

Property Name	Value
Molecular Formula	C20H13Cl2F1N2O5
Molecular Weight	450.02
AlogP	2.76
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	94.99
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H13Cl2F1N2O5

Molecular Weight

450.02

AlogP

2.76

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

94.99

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	916047-16-0
NORMAN SUSDAT
PubChem	15949395
ChemSpider	13091221.0

Resources

Reference

CAS NUMBER

916047-16-0

NORMAN SUSDAT

PubChem

15949395

ChemSpider

13091221.0


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).

{5-CHLORO-1'-[(5-CHLORO-2-FLUOROPHENYL)METHYL]-2,2',5'-TRIOXOSPIRO[INDOLE-3,3'-PYRROLIDIN]-1(2H)-YL}ACETIC ACID

Structure

Physicochemical Descriptors

Cross References