EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	437X9WL9JT
EPA CompTox	DTXSID00223979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

437X9WL9JT

EPA CompTox

DTXSID00223979


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


InChI Key	RXAKLPGKSXJZEF-UHFFFAOYSA-N
Smiles	CCc1cccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3

InChI Key

RXAKLPGKSXJZEF-UHFFFAOYSA-N

Smiles

CCc1cccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3

Property Name	Value
Molecular Formula	C8H9N1O2
Molecular Weight	151.06
AlogP	2.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	43.14
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9N1O2

Molecular Weight

151.06

AlogP

2.16

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

43.14

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	7369-50-8
NORMAN SUSDAT
FDA SRS	437X9WL9JT
PubChem	81836
ChemSpider	107431.0

Resources

Reference

CAS NUMBER

7369-50-8

NORMAN SUSDAT

FDA SRS

437X9WL9JT

PubChem

81836

ChemSpider

107431.0


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).

1-ETHYL-3-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References