EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CL7N9V8CHW
EPA CompTox	DTXSID5073371

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CL7N9V8CHW

EPA CompTox

DTXSID5073371


InChI Key	FQCQJBVYSORVEW-UHFFFAOYSA-N
Smiles	COC(=O)CCC1=CC(=C(O)C(C)=C1)C(C)(C)C
InChI	InChI=1S/C15H22O3/c1-10-8-11(6-7-13(16)18-5)9-12(14(10)17)15(2,3)4/h8-9,17H,6-7H2,1-5H3

InChI Key

FQCQJBVYSORVEW-UHFFFAOYSA-N

Smiles

COC(=O)CCC1=CC(=C(O)C(C)=C1)C(C)(C)C

InChI

InChI=1S/C15H22O3/c1-10-8-11(6-7-13(16)18-5)9-12(14(10)17)15(2,3)4/h8-9,17H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C15H22O3
Molecular Weight	250.16
AlogP	3.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H22O3

Molecular Weight

250.16

AlogP

3.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6386-39-6
NORMAN SUSDAT
FDA SRS	CL7N9V8CHW
PubChem	165455
ChemSpider	145029.0

Resources

Reference

CAS NUMBER

6386-39-6

NORMAN SUSDAT

FDA SRS

CL7N9V8CHW

PubChem

165455

ChemSpider

145029.0

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

BENZENEPROPANOIC ACID, 3-(1,1-DIMETHYLETHYL)-4-HYDROXY-5-METHYL-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References