EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8066058

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8066058


InChI Key	NMMXJQKTXREVGN-UHFFFAOYSA-N
Smiles	Oc1cc(OCCOC(=O)C=C)ccc1C(=O)c1ccccc1
InChI	InChI=1S/C18H16O5/c1-2-17(20)23-11-10-22-14-8-9-15(16(19)12-14)18(21)13-6-4-3-5-7-13/h2-9,12,19H,1,10-11H2

InChI Key

NMMXJQKTXREVGN-UHFFFAOYSA-N

Smiles

Oc1cc(OCCOC(=O)C=C)ccc1C(=O)c1ccccc1

InChI

InChI=1S/C18H16O5/c1-2-17(20)23-11-10-22-14-8-9-15(16(19)12-14)18(21)13-6-4-3-5-7-13/h2-9,12,19H,1,10-11H2

Property Name	Value
Molecular Formula	C18H16O5
Molecular Weight	312.1
AlogP	2.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	72.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H16O5

Molecular Weight

312.1

AlogP

2.73

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

72.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	16432-81-8
NORMAN SUSDAT
PubChem	85416
ChemSpider	77034.0

Resources

Reference

CAS NUMBER

16432-81-8

NORMAN SUSDAT

PubChem

85416

ChemSpider

77034.0

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...

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Last update: Monday, 3 November 2025

2-(4-BENZOYL-3-HYDROXYPHENOXY)ETHYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References