EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	132H8N0A91
EPA CompTox	DTXSID6060187

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

132H8N0A91

EPA CompTox

DTXSID6060187


InChI Key	KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Smiles	CC1=CC(=O)OC2=CC(=C(C=C12)O)O
InChI	InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3

InChI Key

KVOJTUXGYQVLAJ-UHFFFAOYSA-N

Smiles

CC1=CC(=O)OC2=CC(=C(C=C12)O)O

InChI

InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3

Property Name	Value
Molecular Formula	C10H8O4
Molecular Weight	192.04
AlogP	1.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	70.67
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H8O4

Molecular Weight

192.04

AlogP

1.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

70.67

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	529-84-0
NORMAN SUSDAT
FDA SRS	132H8N0A91
PubChem	5319502
ChemSpider	4477791.0

Resources

Reference

CAS NUMBER

529-84-0

NORMAN SUSDAT

FDA SRS

132H8N0A91

PubChem

5319502

ChemSpider

4477791.0

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

4-METHYLESCULETIN

Structure

Physicochemical Descriptors

Cross References