EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	06W5U3VI6N
EPA CompTox	DTXSID80200425

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

06W5U3VI6N

EPA CompTox

DTXSID80200425


InChI Key	UKCVPXAADQFTRL-UHFFFAOYSA-N
Smiles	[Ti+4].[O-]CCN(C)C.[O-]CCN(C)C.[O-]CCN(C)C.[O-]CCN(C)C
InChI	InChI=1/4C4H10NO.Ti/c41-5(2)3-4-6;/h43-4H2,1-2H3;/q4*-1;+4

InChI Key

UKCVPXAADQFTRL-UHFFFAOYSA-N

Smiles

[Ti+4].[O-]CCN(C)C.[O-]CCN(C)C.[O-]CCN(C)C.[O-]CCN(C)C

InChI

InChI=1/4C4H10NO.Ti/c4*1-5(2)3-4-6;/h4*3-4H2,1-2H3;/q4*-1;+4

Property Name	Value
Molecular Formula	C4H11NO
Molecular Weight	400.25
AlogP	-4.37
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	105.2
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C4H11NO

Molecular Weight

400.25

AlogP

-4.37

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

105.2

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	92469-33-5
NORMAN SUSDAT
FDA SRS	06W5U3VI6N
PubChem	7902

Resources

Reference

CAS NUMBER

92469-33-5

NORMAN SUSDAT

FDA SRS

06W5U3VI6N

PubChem

7902

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(4+) 2-(DIMETHYLAMINO)ETHANOLATE

Structure

Physicochemical Descriptors

Cross References