EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00947128

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00947128


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


InChI Key	QEFDFGVDVZTFAK-UHFFFAOYSA-N
Smiles	O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O)COC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C31H48Cl2N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)43-23-28(37)42-22-26(34-31(39)30(32)33)29(38)24-18-20-25(21-19-24)35(40)41/h18-21,26,29-30,38H,2-17,22-23H2,1H3,(H,34,39)

InChI Key

QEFDFGVDVZTFAK-UHFFFAOYSA-N

Smiles

O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C31H48Cl2N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)43-23-28(37)42-22-26(34-31(39)30(32)33)29(38)24-18-20-25(21-19-24)35(40)41/h18-21,26,29-30,38H,2-17,22-23H2,1H3,(H,34,39)

Property Name	Value
Molecular Formula	C31H48Cl2N2O8
Molecular Weight	646.28
AlogP	8.1
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	25.0
Polar Surface Area	148.56
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C31H48Cl2N2O8

Molecular Weight

646.28

AlogP

8.1

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

25.0

Polar Surface Area

148.56

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	24292-47-5
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

24292-47-5

NORMAN SUSDAT


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).

[R-(R,R)]-2-[2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-(4-NITROPHENYL)PROPOXY]-2-OXOETHYL STEARATE

Structure

Physicochemical Descriptors

Cross References

[R-(R*,R*)]-2-[2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-(4-NITROPHENYL)PROPOXY]-2-OXOETHYL STEARATE

Structure

Physicochemical Descriptors

Cross References

[R-(R,R)]-2-[2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-(4-NITROPHENYL)PROPOXY]-2-OXOETHYL STEARATE