EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PHT2WYC5P1
EPA CompTox	DTXSID30241000

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PHT2WYC5P1

EPA CompTox

DTXSID30241000


InChI Key	KHVDLHLSFANNEL-UHFFFAOYSA-N
Smiles	CC(=CC(=O)OC(C)(C)Cc1ccccc1)C
InChI	InChI=1S/C15H20O2/c1-12(2)10-14(16)17-15(3,4)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3

InChI Key

KHVDLHLSFANNEL-UHFFFAOYSA-N

Smiles

CC(=CC(=O)OC(C)(C)Cc1ccccc1)C

InChI

InChI=1S/C15H20O2/c1-12(2)10-14(16)17-15(3,4)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3

Property Name	Value
Molecular Formula	C15H20O2
Molecular Weight	232.15
AlogP	3.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H20O2

Molecular Weight

232.15

AlogP

3.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94201-15-7
NORMAN SUSDAT
FDA SRS	PHT2WYC5P1
PubChem	16206059
ChemSpider	17334234.0

Resources

Reference

CAS NUMBER

94201-15-7

NORMAN SUSDAT

FDA SRS

PHT2WYC5P1

PubChem

16206059

ChemSpider

17334234.0

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

1,1-DIMETHYL-2-PHENYLETHYL 3-METHYL-2-BUTENOATE

Structure

Physicochemical Descriptors

Cross References