EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T6KBF67K9F
EPA CompTox	DTXSID0047406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T6KBF67K9F

EPA CompTox

DTXSID0047406


InChI Key	JEEUACXJJPNYOL-UHFFFAOYSA-N
Smiles	COc1cc(CC=C)ccc1OC(=O)Cc2ccccc2
InChI	InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3

InChI Key

JEEUACXJJPNYOL-UHFFFAOYSA-N

Smiles

COc1cc(CC=C)ccc1OC(=O)Cc2ccccc2

InChI

InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3

Property Name	Value
Molecular Formula	C18H18O3
Molecular Weight	282.13
AlogP	3.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H18O3

Molecular Weight

282.13

AlogP

3.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	10402-33-2
NORMAN SUSDAT
FDA SRS	T6KBF67K9F
PubChem	25238
ChemSpider	23571.0

Resources

Reference

CAS NUMBER

10402-33-2

NORMAN SUSDAT

FDA SRS

T6KBF67K9F

PubChem

25238

ChemSpider

23571.0

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

EUGENYL PHENYLACETATE

Structure

Physicochemical Descriptors

Cross References