EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID5052208

Keyword(s):

Indoor Environment Substances ; Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID5052208


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


InChI Key	RLLPVAHGXHCWKJ-HKUYNNGSSA-N
Smiles	CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
InChI	InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1

InChI Key

RLLPVAHGXHCWKJ-HKUYNNGSSA-N

Smiles

CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1

InChI

InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1

Property Name	Value
Molecular Formula	C21H20Cl2O3
Molecular Weight	390.08
AlogP	6.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H20Cl2O3

Molecular Weight

390.08

AlogP

6.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	54774-45-7
NORMAN SUSDAT
PubChem	40463
ChemSpider	36968.0

Resources

Reference

CAS NUMBER

54774-45-7

NORMAN SUSDAT

PubChem

40463

ChemSpider

36968.0


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).

(1R)-CIS-PERMETHRIN

Structure

Physicochemical Descriptors

Cross References