EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70947812

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70947812


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


InChI Key	FQTFRQGCMXFYGR-UHFFFAOYSA-N
Smiles	O=C(OCCN=C(S)C(S)=NCCOC(=O)CCCCCCC)CCCCCCC
InChI	InChI=1/C22H40N2O4S2/c1-3-5-7-9-11-13-19(25)27-17-15-23-21(29)22(30)24-16-18-28-20(26)14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,23,29)(H,24,30)

InChI Key

FQTFRQGCMXFYGR-UHFFFAOYSA-N

Smiles

O=C(OCCN=C(S)C(S)=NCCOC(=O)CCCCCCC)CCCCCCC

InChI

InChI=1/C22H40N2O4S2/c1-3-5-7-9-11-13-19(25)27-17-15-23-21(29)22(30)24-16-18-28-20(26)14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,23,29)(H,24,30)

Property Name	Value
Molecular Formula	C22H40N2O4S2
Molecular Weight	460.24
AlogP	4.63
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	76.66
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H40N2O4S2

Molecular Weight

460.24

AlogP

4.63

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

76.66

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	24928-72-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

24928-72-1

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).

(1,2-DITHIOXO-1,2-ETHANEDIYL)BIS(IMINO-2,1-ETHANEDIYL) DIOCTANOATE

Structure

Physicochemical Descriptors

Cross References