EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40955742

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40955742


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


InChI Key	UDNQCHDHUMEZRM-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=C(C=C1)N(=O)=O)C(N)CSSCC(N)C(=O)NC2=CC=C(C=C2)N(=O)=O
InChI	InChI=1/C18H20N6O6S2/c19-15(17(25)21-11-1-5-13(6-2-11)23(27)28)9-31-32-10-16(20)18(26)22-12-3-7-14(8-4-12)24(29)30/h1-8,15-16H,9-10,19-20H2,(H,21,25)(H,22,26)

InChI Key

UDNQCHDHUMEZRM-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=C(C=C1)N(=O)=O)C(N)CSSCC(N)C(=O)NC2=CC=C(C=C2)N(=O)=O

InChI

InChI=1/C18H20N6O6S2/c19-15(17(25)21-11-1-5-13(6-2-11)23(27)28)9-31-32-10-16(20)18(26)22-12-3-7-14(8-4-12)24(29)30/h1-8,15-16H,9-10,19-20H2,(H,21,25)(H,22,26)

Property Name	Value
Molecular Formula	C18H20N6O6S2
Molecular Weight	480.09
AlogP	2.12
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	196.52
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C18H20N6O6S2

Molecular Weight

480.09

AlogP

2.12

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

196.52

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	34199-07-0
NORMAN SUSDAT
PubChem	118139

Resources

Reference

CAS NUMBER

34199-07-0

NORMAN SUSDAT

PubChem

118139


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)]-3,3'-DITHIOBIS[2-AMINO-N-(4-NITROPHENYL)PROPIONAMIDE]

Structure

Physicochemical Descriptors

Cross References

[R-(R*,R*)]-3,3'-DITHIOBIS[2-AMINO-N-(4-NITROPHENYL)PROPIONAMIDE]

Structure

Physicochemical Descriptors

Cross References

[R-(R,R)]-3,3'-DITHIOBIS[2-AMINO-N-(4-NITROPHENYL)PROPIONAMIDE]