EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	0553M374Q3
EPA CompTox	DTXSID0025070

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

0553M374Q3

EPA CompTox

DTXSID0025070


InChI Key	ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Smiles	N(c(c(C(=C1)C)ccc2)c2)C1(C)C
InChI	InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3

InChI Key

ZNRLMGFXSPUZNR-UHFFFAOYSA-N

Smiles

N(c(c(C(=C1)C)ccc2)c2)C1(C)C

InChI

InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3

Property Name	Value
Molecular Formula	C12H15N1
Molecular Weight	173.12
AlogP	3.29
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	12.03
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H15N1

Molecular Weight

173.12

AlogP

3.29

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

12.03

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	147-47-7
NORMAN SUSDAT
FDA SRS	0553M374Q3
PubChem	8981
ChemSpider	8633.0

Resources

Reference

CAS NUMBER

147-47-7

NORMAN SUSDAT

FDA SRS

0553M374Q3

PubChem

8981

ChemSpider

8633.0

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

1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE

Structure

Physicochemical Descriptors

Cross References