EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID40893776

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID40893776


InChI Key	MYARBDGPDMLDNT-UHFFFAOYSA-N
Smiles	[Ti+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CCCCC(CC)C[O-].CCCCC(CC)C[O-]
InChI	InChI=1/2C8H17O.2C5H7O2.Ti/c21-3-5-6-8(4-2)7-9;21-4(6)3-5(2)7;/h28H,3-7H2,1-2H3;23H,1-2H3;/q4*-1;+4

InChI Key

MYARBDGPDMLDNT-UHFFFAOYSA-N

Smiles

[Ti+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CCCCC(CC)C[O-].CCCCC(CC)C[O-]

InChI

InChI=1/2C8H17O.2C5H7O2.Ti/c2*1-3-5-6-8(4-2)7-9;2*1-4(6)3-5(2)7;/h2*8H,3-7H2,1-2H3;2*3H,1-2H3;/q4*-1;+4

Property Name	Value
Molecular Formula	C26H48O6Ti
Molecular Weight	504.29
AlogP	3.86
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	114.4
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H48O6Ti

Molecular Weight

504.29

AlogP

3.86

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

114.4

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	94233-27-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

94233-27-9

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIS(2-ETHYLHEXAN-1-OLATO)BIS(PENTANE-2,4-DIONATO-O,O)TITANIUM

Structure

Physicochemical Descriptors

Cross References