EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	9Q963S4YMX
EPA CompTox	DTXSID5021388

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

9Q963S4YMX

EPA CompTox

DTXSID5021388


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


InChI Key	SMYMJHWAQXWPDB-UHFFFAOYSA-N
Smiles	OC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

InChI Key

SMYMJHWAQXWPDB-UHFFFAOYSA-N

Smiles

OC(=O)COc1cc(Cl)c(Cl)cc1Cl

InChI

InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

Property Name	Value
Molecular Formula	C8H5Cl3O3
Molecular Weight	253.93
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H5Cl3O3

Molecular Weight

253.93

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	93-76-5
NORMAN SUSDAT
FDA SRS	9Q963S4YMX
PubChem	1480
ChemSpider	1435.0

Resources

Reference

CAS NUMBER

93-76-5

NORMAN SUSDAT

FDA SRS

9Q963S4YMX

PubChem

1480

ChemSpider

1435.0


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).

2,4,5-TRICHLOROPHENOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References