EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	P7D30I1724
EPA CompTox	DTXSID0059112

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

P7D30I1724

EPA CompTox

DTXSID0059112


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


InChI Key	ZQMPWXFHAUDENN-UHFFFAOYSA-N
Smiles	Cc1c(NCCNc2c(C)cccc2)cccc1
InChI	InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3

InChI Key

ZQMPWXFHAUDENN-UHFFFAOYSA-N

Smiles

Cc1c(NCCNc2c(C)cccc2)cccc1

InChI

InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H20N2
Molecular Weight	240.16
AlogP	3.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	24.06
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H20N2

Molecular Weight

240.16

AlogP

3.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

24.06

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94-92-8
NORMAN SUSDAT
FDA SRS	P7D30I1724
PubChem	66759
ChemSpider	60125.0

Resources

Reference

CAS NUMBER

94-92-8

NORMAN SUSDAT

FDA SRS

P7D30I1724

PubChem

66759

ChemSpider

60125.0


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).

1,2-ETHANEDIAMINE, N,N'-BIS(2-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References