EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	1W83K2M3O7
EPA CompTox	DTXSID10890515

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

1W83K2M3O7

EPA CompTox

DTXSID10890515


InChI Key	ONLUUCDJARZASW-UHFFFAOYSA-N
Smiles	[Ti+2].[Ti+2].[O-]CC(CC)CCCC.[O-]CC(CC)CCCC.[O-]CC(CC)CCCC.[O-]CC(CC)CCCC
InChI	InChI=1/4C8H17O.2Ti/c41-3-5-6-8(4-2)7-9;;/h48H,3-7H2,1-2H3;;/q4-1;2+2

InChI Key

ONLUUCDJARZASW-UHFFFAOYSA-N

Smiles

[Ti+2].[Ti+2].[O-]CC(CC)CCCC.[O-]CC(CC)CCCC.[O-]CC(CC)CCCC.[O-]CC(CC)CCCC

InChI

InChI=1/4C8H17O.2Ti/c4*1-3-5-6-8(4-2)7-9;;/h4*8H,3-7H2,1-2H3;;/q4*-1;2*+2

Property Name	Value
Molecular Formula	C8H18O
Molecular Weight	612.41
AlogP	6.25
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	92.24
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C8H18O

Molecular Weight

612.41

AlogP

6.25

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

92.24

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	1070-10-6
NORMAN SUSDAT
FDA SRS	1W83K2M3O7
PubChem	7720

Resources

Reference

CAS NUMBER

1070-10-6

NORMAN SUSDAT

FDA SRS

1W83K2M3O7

PubChem

7720

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

TITANIUM TETRAKIS(2-ETHYLHEXANOLATE)

Structure

Physicochemical Descriptors

Cross References