EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50893747

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50893747


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


InChI Key	LKOQTCXPJVIMFO-UHFFFAOYSA-N
Smiles	CN(CCOC(=O)C1=CC=C(C=C1)N(C)C)CCOC(=O)C1=CC=C(C=C1)N(C)C
InChI	InChI=1S/C23H31N3O4/c1-24(2)20-10-6-18(7-11-20)22(27)29-16-14-26(5)15-17-30-23(28)19-8-12-21(13-9-19)25(3)4/h6-13H,14-17H2,1-5H3

InChI Key

LKOQTCXPJVIMFO-UHFFFAOYSA-N

Smiles

CN(CCOC(=O)C1=CC=C(C=C1)N(C)C)CCOC(=O)C1=CC=C(C=C1)N(C)C

InChI

InChI=1S/C23H31N3O4/c1-24(2)20-10-6-18(7-11-20)22(27)29-16-14-26(5)15-17-30-23(28)19-8-12-21(13-9-19)25(3)4/h6-13H,14-17H2,1-5H3

Property Name	Value
Molecular Formula	C23H31N3O4
Molecular Weight	413.23
AlogP	2.76
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	62.32
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H31N3O4

Molecular Weight

413.23

AlogP

2.76

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

10.0

Polar Surface Area

62.32

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	925246-00-0
NORMAN SUSDAT
PubChem	59593952

Resources

Reference

CAS NUMBER

925246-00-0

NORMAN SUSDAT

PubChem

59593952


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).

(METHYLIMINO)DIETHANE-2,1-DIYL BIS[4-(DIMETHYLAMINO)-BEN- ZOATE]

Structure

Physicochemical Descriptors

Cross References