EcoDrugPlus


Keyword(s):	Human Neurotoxin ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	1604ZJR09T
EPA CompTox	DTXSID1022053

Keyword(s):

Human Neurotoxin ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

1604ZJR09T

EPA CompTox

DTXSID1022053


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


InChI Key	ZXVONLUNISGICL-UHFFFAOYSA-N
Smiles	Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

InChI Key

ZXVONLUNISGICL-UHFFFAOYSA-N

Smiles

Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

Property Name	Value
Molecular Formula	C7H6N2O5
Molecular Weight	198.03
AlogP	1.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	106.51
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6N2O5

Molecular Weight

198.03

AlogP

1.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

106.51

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	534-52-1
NORMAN SUSDAT
FDA SRS	1604ZJR09T
PubChem	10800
ChemSpider	10343.0

Resources

Reference

CAS NUMBER

534-52-1

NORMAN SUSDAT

FDA SRS

1604ZJR09T

PubChem

10800

ChemSpider

10343.0


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-METHYL-4,6-DINITROPHENOL

Structure

Physicochemical Descriptors

Cross References