EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
EPA CompTox	DTXSID7025920

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

EPA CompTox

DTXSID7025920


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


InChI Key	ZTISORAUJJGACZ-UHFFFAOYSA-N
Smiles	COc1ccccc1NC(=O)C(N=Nc1ccc(cc1OC)[N+]([O-])=O)C(C)=O
InChI	InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)

InChI Key

ZTISORAUJJGACZ-UHFFFAOYSA-N

Smiles

COc1ccccc1NC(=O)C(N=Nc1ccc(cc1OC)[N+]([O-])=O)C(C)=O

InChI

InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)

Property Name	Value
Molecular Formula	C18H18N4O6
Molecular Weight	None
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Property Name

Value

Molecular Formula

C18H18N4O6

Molecular Weight

None

AlogP

None

Hydrogen Bond Acceptor

None

Hydrogen Bond Donor

None

Number of Rotational Bond

None

Polar Surface Area

None

Molecular species

None

Aromatic Rings

None

Heavy Atoms

None

Resources	Reference
CAS NUMBER	6358-31-2
NORMAN SUSDAT
PubChem	22829
ChemSpider	21397.0

Resources

Reference

CAS NUMBER

6358-31-2

NORMAN SUSDAT

PubChem

22829

ChemSpider

21397.0


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).

C.I. PIGMENT YELLOW 74

Structure

Physicochemical Descriptors

Cross References