EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W1ES06373M
EPA CompTox	DTXSID5033595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W1ES06373M

EPA CompTox

DTXSID5033595


InChI Key	XEAQIWGXBXCYFX-GUOLPTJISA-N
Smiles	COC1=CC(=O)O[C@H](C1)C=Cc2ccccc2
InChI	InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1

InChI Key

XEAQIWGXBXCYFX-GUOLPTJISA-N

Smiles

COC1=CC(=O)O[C@H](C1)C=Cc2ccccc2

InChI

InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1

Property Name	Value
Molecular Formula	C14H14O3
Molecular Weight	230.09
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H14O3

Molecular Weight

230.09

AlogP

2.55

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	500-64-1
NORMAN SUSDAT
FDA SRS	W1ES06373M

Resources

Reference

CAS NUMBER

500-64-1

NORMAN SUSDAT

FDA SRS

W1ES06373M

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

KAVAIN

Structure

Physicochemical Descriptors

Cross References