EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UGB2D7505H
EPA CompTox	DTXSID8052304

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UGB2D7505H

EPA CompTox

DTXSID8052304


InChI Key	GLZRHVTZLDNUQP-UHFFFAOYSA-N
Smiles	CC(Cc1cccc(c1)C(C)(C)C)C=O
InChI	InChI=1S/C14H20O/c1-11(10-15)8-12-6-5-7-13(9-12)14(2,3)4/h5-7,9-11H,8H2,1-4H3

InChI Key

GLZRHVTZLDNUQP-UHFFFAOYSA-N

Smiles

CC(Cc1cccc(c1)C(C)(C)C)C=O

InChI

InChI=1S/C14H20O/c1-11(10-15)8-12-6-5-7-13(9-12)14(2,3)4/h5-7,9-11H,8H2,1-4H3

Property Name	Value
Molecular Formula	C14H20O1
Molecular Weight	204.15
AlogP	3.36
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H20O1

Molecular Weight

204.15

AlogP

3.36

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	62518-65-4
NORMAN SUSDAT
FDA SRS	UGB2D7505H
PubChem	112494
ChemSpider	100823.0

Resources

Reference

CAS NUMBER

62518-65-4

NORMAN SUSDAT

FDA SRS

UGB2D7505H

PubChem

112494

ChemSpider

100823.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-(3-TERT-BUTYLPHENYL)-2-METHYLPROPANAL

Structure

Physicochemical Descriptors

Cross References