EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Z87S33XES
EPA CompTox	DTXSID30175295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Z87S33XES

EPA CompTox

DTXSID30175295


InChI Key	NWQBYMPNIJXFNQ-UHFFFAOYSA-N
Smiles	CC1=CC(=O)OC2=C1C=CC(=C2O)O
InChI	InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,1H3

InChI Key

NWQBYMPNIJXFNQ-UHFFFAOYSA-N

Smiles

CC1=CC(=O)OC2=C1C=CC(=C2O)O

InChI

InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,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	2107-77-9
NORMAN SUSDAT
FDA SRS	5Z87S33XES
PubChem	5355836
ChemSpider	4511725.0

Resources

Reference

CAS NUMBER

2107-77-9

NORMAN SUSDAT

FDA SRS

5Z87S33XES

PubChem

5355836

ChemSpider

4511725.0

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

7,8-DIHYDROXY-4-METHYLCOUMARIN

Structure

Physicochemical Descriptors

Cross References