EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Persistent mobile and Toxic Substances
Molecule Category	Free-form
UNII	DPU26P1846
EPA CompTox	DTXSID0038700

Keyword(s):

Drinking Water Chemicals ; Persistent mobile and Toxic Substances

Molecule Category

Free-form

UNII

DPU26P1846

EPA CompTox

DTXSID0038700


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


InChI Key	GVBHRNIWBGTNQA-UHFFFAOYSA-N
Smiles	COc1cc(ccc1N)[N+]([O-])=O
InChI	InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

InChI Key

GVBHRNIWBGTNQA-UHFFFAOYSA-N

Smiles

COc1cc(ccc1N)[N+]([O-])=O

InChI

InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

Property Name	Value
Molecular Formula	C7H8N2O3
Molecular Weight	168.05
AlogP	1.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	78.39
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H8N2O3

Molecular Weight

168.05

AlogP

1.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

78.39

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	97-52-9
NORMAN SUSDAT
FDA SRS	DPU26P1846
PubChem	7337
ChemSpider	7060.0

Resources

Reference

CAS NUMBER

97-52-9

NORMAN SUSDAT

FDA SRS

DPU26P1846

PubChem

7337

ChemSpider

7060.0


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-METHOXY-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References