EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80165888

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80165888


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


InChI Key	DBOFUBZQRADHSA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(cc1)c1ccc(cc1C2=C(C#N)C#N)[N+](=O)[O-]
InChI	InChI=1S/C16H6N4O4/c17-7-9(8-18)16-14-5-10(19(21)22)1-3-12(14)13-4-2-11(20(23)24)6-15(13)16/h1-6H

InChI Key

DBOFUBZQRADHSA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(cc1)c1ccc(cc1C2=C(C#N)C#N)[N+](=O)[O-]

InChI

InChI=1S/C16H6N4O4/c17-7-9(8-18)16-14-5-10(19(21)22)1-3-12(14)13-4-2-11(20(23)24)6-15(13)16/h1-6H

Property Name	Value
Molecular Formula	C16H6N4O4
Molecular Weight	318.04
AlogP	3.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	133.86
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H6N4O4

Molecular Weight

318.04

AlogP

3.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

133.86

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	15538-90-6
NORMAN SUSDAT
PubChem	84977
ChemSpider	76656.0

Resources

Reference

CAS NUMBER

15538-90-6

NORMAN SUSDAT

PubChem

84977

ChemSpider

76656.0


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).

(2,7-DINITRO-9H-FLUOREN-9-YLIDENE)MALONONITRILE

Structure

Physicochemical Descriptors

Cross References