EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	L8G2JY5O7S
EPA CompTox	DTXSID50933314

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

L8G2JY5O7S

EPA CompTox

DTXSID50933314


InChI Key	AIFLGMNWQFPTAJ-UHFFFAOYSA-J
Smiles	[Ti+4].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O
InChI	InChI=1S/4C3H6O3.Ti/c41-2(4)3(5)6;/h42,4H,1H3,(H,5,6);/q;;;;+4/p-4

InChI Key

AIFLGMNWQFPTAJ-UHFFFAOYSA-J

Smiles

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

InChI

InChI=1S/4C3H6O3.Ti/c4*1-2(4)3(5)6;/h4*2,4H,1H3,(H,5,6);/q;;;;+4/p-4

Property Name	Value
Molecular Formula	C12H20O12Ti
Molecular Weight	404.04
AlogP	-7.53
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	241.44
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C12H20O12Ti

Molecular Weight

404.04

AlogP

-7.53

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

241.44

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	79533-80-5
NORMAN SUSDAT
FDA SRS	L8G2JY5O7S
PubChem	161092

Resources

Reference

CAS NUMBER

79533-80-5

NORMAN SUSDAT

FDA SRS

L8G2JY5O7S

PubChem

161092

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

TITANIUM(4+) TETRAKIS(2-HYDROXYPROPANOATE)

Structure

Physicochemical Descriptors

Cross References