EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2VMI2E65WO
EPA CompTox	DTXSID001260106

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2VMI2E65WO

EPA CompTox

DTXSID001260106


InChI Key	FXEDRSGUZBCDMO-PHEQNACWSA-N
Smiles	O=C(OC(=O)C=CC=1C=CC=CC1)C=CC=2C=CC=CC2
InChI	InChI=1/C18H14O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-14H

InChI Key

FXEDRSGUZBCDMO-PHEQNACWSA-N

Smiles

O=C(OC(=O)C=CC=1C=CC=CC1)C=CC=2C=CC=CC2

InChI

InChI=1/C18H14O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-14H

Property Name	Value
Molecular Formula	C18H14O3
Molecular Weight	278.09
AlogP	3.48
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H14O3

Molecular Weight

278.09

AlogP

3.48

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	21947-71-7
NORMAN SUSDAT
FDA SRS	2VMI2E65WO
PubChem	5463289

Resources

Reference

CAS NUMBER

21947-71-7

NORMAN SUSDAT

FDA SRS

2VMI2E65WO

PubChem

5463289

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

CINNAMIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References