EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID50894219

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID50894219


InChI Key	JYCOPNVBJMMCCY-UHFFFAOYSA-P
Smiles	[H+].[H+].CCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)O[Ti+4](OCC(CC)(COCC=C)COCC=C)(OCC(CC)(COCC=C)COCC=C)(OCC(CC)(COCC=C)COCC=C)(OCC(CC)(COCC=C)COCC=C)OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC
InChI	InChI=1S/2C26H54O3P.4C12H21O3.Ti/c21-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;41-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h23-26H2,1-2H3;44-5H,1-2,6-11H2,3H3;/q6*-1;+10/p+2

InChI Key

JYCOPNVBJMMCCY-UHFFFAOYSA-P

Smiles

[H+].[H+].CCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)O[Ti+4](OCC(CC)(COCC=C)COCC=C)(OCC(CC)(COCC=C)COCC=C)(OCC(CC)(COCC=C)COCC=C)(OCC(CC)(COCC=C)COCC=C)OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC

InChI

InChI=1S/2C26H54O3P.4C12H21O3.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h2*3-26H2,1-2H3;4*4-5H,1-2,6-11H2,3H3;/q6*-1;+10/p+2

Property Name	Value
Molecular Formula	C100H194O18P2Ti
Molecular Weight	1793.32
AlogP	22.07
Hydrogen Bond Acceptor	16.0
Number of Rotational Bond	92.0
Polar Surface Area	256.26
Heavy Atoms	121.0

Property Name

Value

Molecular Formula

C100H194O18P2Ti

Molecular Weight

1793.32

AlogP

22.07

Hydrogen Bond Acceptor

16.0

Number of Rotational Bond

92.0

Polar Surface Area

256.26

Heavy Atoms

121.0

Resources	Reference
CAS NUMBER	64157-14-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

64157-14-8

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

TETRA (2,2 DIALLYOXYMETHYL)BUTYL, DI(DITRIDECYL)PHOSPHITO TITANATE

Structure

Physicochemical Descriptors

Cross References