EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID2058336

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID2058336


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


InChI Key	AQKNQRMIGNOQQF-UHFFFAOYSA-N
Smiles	N.OC(=O)COC1=CC=C(Cl)C=C1Cl
InChI	InChI=1S/C8H6Cl2O3.H3N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;/h1-3H,4H2,(H,11,12);1H3

InChI Key

AQKNQRMIGNOQQF-UHFFFAOYSA-N

Smiles

N.OC(=O)COC1=CC=C(Cl)C=C1Cl

InChI

InChI=1S/C8H6Cl2O3.H3N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;/h1-3H,4H2,(H,11,12);1H3

Property Name	Value
Molecular Formula	C8H9Cl2NO3
Molecular Weight	237.0
AlogP	2.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	81.53
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H9Cl2NO3

Molecular Weight

237.0

AlogP

2.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

81.53

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2307-55-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

2307-55-3

NORMAN SUSDAT


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).

2,4-D, AMMONIUM SALT (1:1)

Structure

Physicochemical Descriptors

Cross References