EcoDrugPlus


Synonyms	Nox-100
Status
Molecule Category	Mixture
UNII	7WFB66H4LB
EPA CompTox	DTXSID80240902

Synonyms

Nox-100

Status

Molecule Category

Mixture

UNII

7WFB66H4LB

EPA CompTox

DTXSID80240902


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


InChI Key	IBVJFULICYLKCE-BDVNFPICSA-N
Smiles	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S
InChI	InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1

InChI Key

IBVJFULICYLKCE-BDVNFPICSA-N

Smiles

CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S

InChI

InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1

Property Name	Value
Molecular Formula	C8H17NO5S2
Molecular Weight	271.36
AlogP	-2.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	104.39
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H17NO5S2

Molecular Weight

271.36

AlogP

-2.43

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

104.39

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL4301787
FDA SRS	7WFB66H4LB
PubChem	23692466
SureChEMBL	SCHEMBL7744502
ZINC	ZINC000001887418
ChEMBL	CHEMBL4297472
FDA SRS	3JWCT8LCME
PubChem	23692466
SureChEMBL	SCHEMBL7750015

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

ChEMBL

FDA SRS

PubChem

SureChEMBL


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).

NOX-100

Structure

Physicochemical Descriptors

Cross References