EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UEH9K539KJ
EPA CompTox	DTXSID20865451

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UEH9K539KJ

EPA CompTox

DTXSID20865451


InChI Key	MTVWFVDWRVYDOR-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C(CO)O)O)O
InChI	InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

InChI Key

MTVWFVDWRVYDOR-UHFFFAOYSA-N

Smiles

C1=CC(=C(C=C1C(CO)O)O)O

InChI

InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2

Property Name	Value
Molecular Formula	C8H10O4
Molecular Weight	170.06
AlogP	0.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	80.92
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H10O4

Molecular Weight

170.06

AlogP

0.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

80.92

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	28822-73-3
NORMAN SUSDAT
FDA SRS	UEH9K539KJ
PubChem	91528
ChemSpider	4482197.0

Resources

Reference

CAS NUMBER

28822-73-3

NORMAN SUSDAT

FDA SRS

UEH9K539KJ

PubChem

91528

ChemSpider

4482197.0

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

3,4-DIHYDROXYPHENYLGLYCOL

Structure

Physicochemical Descriptors

Cross References