EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K3JCS9D3KJ
EPA CompTox	DTXSID40351008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K3JCS9D3KJ

EPA CompTox

DTXSID40351008


InChI Key	NOQJBXPAMJLUSS-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3
InChI	InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3

InChI Key

NOQJBXPAMJLUSS-UHFFFAOYSA-N

Smiles

CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3

InChI

InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3

Property Name	Value
Molecular Formula	C16H12O2
Molecular Weight	236.08
AlogP	3.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	30.21
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H12O2

Molecular Weight

236.08

AlogP

3.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

30.21

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	29976-75-8
NORMAN SUSDAT
FDA SRS	K3JCS9D3KJ
PubChem	689013
ChemSpider	600396.0

Resources

Reference

CAS NUMBER

29976-75-8

NORMAN SUSDAT

FDA SRS

K3JCS9D3KJ

PubChem

689013

ChemSpider

600396.0

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

6-METHYLFLAVONE

Structure

Physicochemical Descriptors

Cross References