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


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
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

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	14516-71-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

14516-71-3

NORMAN SUSDAT

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References