EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80BJ7WN25Z
EPA CompTox	DTXSID5040679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80BJ7WN25Z

EPA CompTox

DTXSID5040679


InChI Key	SFBODOKJTYAUCM-UHFFFAOYSA-N
Smiles	CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
InChI	InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3

InChI Key

SFBODOKJTYAUCM-UHFFFAOYSA-N

Smiles

CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3

InChI

InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3

Property Name	Value
Molecular Formula	C18H16O3
Molecular Weight	280.11
AlogP	4.25
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	39.44
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H16O3

Molecular Weight

280.11

AlogP

4.25

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

39.44

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	35212-22-7
NORMAN SUSDAT
FDA SRS	80BJ7WN25Z
PubChem	3747
ChemSpider	3616.0

Resources

Reference

CAS NUMBER

35212-22-7

NORMAN SUSDAT

FDA SRS

80BJ7WN25Z

PubChem

3747

ChemSpider

3616.0

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

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Structure

Physicochemical Descriptors

Cross References