EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60944072

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60944072


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


InChI Key	MYPUUWZQHGIRSY-UHFFFAOYSA-N
Smiles	O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)S(=O)(=O)C)CCCCCCCCCCCCCCC
InChI	InChI=1/C28H45Cl2NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)37-21-24(31-28(34)27(29)30)26(33)22-17-19-23(20-18-22)38(2,35)36/h17-20,24,26-27,33H,3-16,21H2,1-2H3,(H,31,34)

InChI Key

MYPUUWZQHGIRSY-UHFFFAOYSA-N

Smiles

O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)S(=O)(=O)C)CCCCCCCCCCCCCCC

InChI

InChI=1/C28H45Cl2NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)37-21-24(31-28(34)27(29)30)26(33)22-17-19-23(20-18-22)38(2,35)36/h17-20,24,26-27,33H,3-16,21H2,1-2H3,(H,31,34)

Property Name	Value
Molecular Formula	C28H45Cl2NO6S
Molecular Weight	593.23
AlogP	7.28
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	113.26
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H45Cl2NO6S

Molecular Weight

593.23

AlogP

7.28

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

113.26

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	21478-01-3
NORMAN SUSDAT
PubChem	89502

Resources

Reference

CAS NUMBER

21478-01-3

NORMAN SUSDAT

PubChem

89502


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-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-[4-(METHYLSULPHONYL)PHENYL]PROPYL PALMITATE

Structure

Physicochemical Descriptors

Cross References

[R-(R*,R*)]-2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-[4-(METHYLSULPHONYL)PHENYL]PROPYL PALMITATE

Structure

Physicochemical Descriptors

Cross References

[R-(R,R)]-2-[(DICHLOROACETYL)AMINO]-3-HYDROXY-3-[4-(METHYLSULPHONYL)PHENYL]PROPYL PALMITATE