EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X77S6GMS36
EPA CompTox	DTXSID5059791

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X77S6GMS36

EPA CompTox

DTXSID5059791


InChI Key	QRMZSPFSDQBLIX-UHFFFAOYSA-N
Smiles	COC1=C(C=CC(=C1)CC(=O)O)O
InChI	InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

InChI Key

QRMZSPFSDQBLIX-UHFFFAOYSA-N

Smiles

COC1=C(C=CC(=C1)CC(=O)O)O

InChI

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H10O4
Molecular Weight	182.06
AlogP	1.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.76
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H10O4

Molecular Weight

182.06

AlogP

1.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.76

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	306-08-1
NORMAN SUSDAT
FDA SRS	X77S6GMS36
PubChem	1738
ChemSpider	1675.0

Resources

Reference

CAS NUMBER

306-08-1

NORMAN SUSDAT

FDA SRS

X77S6GMS36

PubChem

1738

ChemSpider

1675.0

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

HOMOVANILLIC ACID

Structure

Physicochemical Descriptors

Cross References