EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9065780

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9065780


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


InChI Key	DPLLDVMBMPQDCO-UHFFFAOYSA-L
Smiles	[Ni++].CCCCN.CC(C)(C)CC(C)(C)C1=CC=C([O-])C(SC2=CC(=CC=C2[O-])C(C)(C)CC(C)(C)C)=C1
InChI	InChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-2-3-4-5;/h11-16,29-30H,17-18H2,1-10H3;2-5H2,1H3;/q;;+2/p-2

InChI Key

DPLLDVMBMPQDCO-UHFFFAOYSA-L

Smiles

[Ni++].CCCCN.CC(C)(C)CC(C)(C)C1=CC=C([O-])C(SC2=CC(=CC=C2[O-])C(C)(C)CC(C)(C)C)=C1

InChI

InChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-2-3-4-5;/h11-16,29-30H,17-18H2,1-10H3;2-5H2,1H3;/q;;+2/p-2

Property Name	Value
Molecular Formula	C32H51NNiO2S
Molecular Weight	571.3
AlogP	8.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	72.14
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C32H51NNiO2S

Molecular Weight

571.3

AlogP

8.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

72.14

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	14516-71-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

14516-71-3

NORMAN SUSDAT


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).

(BUTYLAMINE)[[2,2-THIOBIS[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOLATO]](2-)-O,O,S]NICKEL

Structure

Physicochemical Descriptors

Cross References