EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
EPA CompTox	DTXSID401334975

Keyword(s):

Drinking Water Chemicals

EPA CompTox

DTXSID401334975


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


InChI Key	ZAUATMGOLMYDNR-UHFFFAOYNA-M
Smiles	C(C1=CC=CC=C1)(=O)[O-].C(C1=CC=CC=C1)[N+](C)(C)CC(CCCCCCCCCC)O
InChI	InChI=1/C21H38NO.C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1

InChI Key

ZAUATMGOLMYDNR-UHFFFAOYNA-M

Smiles

C(C1=CC=CC=C1)(=O)[O-].C(C1=CC=CC=C1)[N+](C)(C)CC(CCCCCCCCCC)O

InChI

InChI=1/C21H38NO.C7H6O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;8-7(9)6-4-2-1-3-5-6/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1

Property Name	Value
Molecular Formula	C28H43NO3
Molecular Weight	None
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Property Name

Value

Molecular Formula

C28H43NO3

Molecular Weight

None

AlogP

None

Hydrogen Bond Acceptor

None

Hydrogen Bond Donor

None

Number of Rotational Bond

None

Polar Surface Area

None

Molecular species

None

Aromatic Rings

None

Heavy Atoms

None

Resources	Reference
CAS NUMBER	113694-52-3
NORMAN SUSDAT
PubChem	5463769
ChemSpider	4576337.0

Resources

Reference

CAS NUMBER

113694-52-3

NORMAN SUSDAT

PubChem

5463769

ChemSpider

4576337.0


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).

N-(2-HYDROXYDODECYL)-N,N-DIMETHYL-BENZENEMETHANAMINIUM BENZOATE (1:1)

Structure

Physicochemical Descriptors

Cross References