EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3T5NG4Q468
EPA CompTox	DTXSID8025670

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3T5NG4Q468

EPA CompTox

DTXSID8025670


InChI Key	HSHNITRMYYLLCV-UHFFFAOYSA-N
Smiles	Cc1cc(=O)oc2c1ccc(c2)O
InChI	InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

InChI Key

HSHNITRMYYLLCV-UHFFFAOYSA-N

Smiles

Cc1cc(=O)oc2c1ccc(c2)O

InChI

InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

Property Name	Value
Molecular Formula	C10H8O3
Molecular Weight	176.05
AlogP	1.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	50.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H8O3

Molecular Weight

176.05

AlogP

1.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

50.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	90-33-5
NORMAN SUSDAT
FDA SRS	3T5NG4Q468
PubChem	5280567
ChemSpider	4444190.0

Resources

Reference

CAS NUMBER

90-33-5

NORMAN SUSDAT

FDA SRS

3T5NG4Q468

PubChem

5280567

ChemSpider

4444190.0

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-METHYLUMBELLIFERONE

Structure

Physicochemical Descriptors

Cross References