EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals ; Persistent mobile and Toxic Substances
Molecule Category	Free-form
UNII	D1YI9R2K8O
EPA CompTox	DTXSID0020280

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals ; Persistent mobile and Toxic Substances

Molecule Category

Free-form

UNII

D1YI9R2K8O

EPA CompTox

DTXSID0020280


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


InChI Key	BFCFYVKQTRLZHA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccccc1Cl
InChI	InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H

InChI Key

BFCFYVKQTRLZHA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccccc1Cl

InChI

InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H

Property Name	Value
Molecular Formula	C6H4Cl1N1O2
Molecular Weight	156.99
AlogP	2.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H4Cl1N1O2

Molecular Weight

156.99

AlogP

2.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	88-73-3
NORMAN SUSDAT
FDA SRS	D1YI9R2K8O
PubChem	6945
ChemSpider	13853953.0

Resources

Reference

CAS NUMBER

88-73-3

NORMAN SUSDAT

FDA SRS

D1YI9R2K8O

PubChem

6945

ChemSpider

13853953.0


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-CHLORO-2-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References