EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4919Q1C910
EPA CompTox	DTXSID1060427

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4919Q1C910

EPA CompTox

DTXSID1060427


InChI Key	BWVAOONFBYYRHY-UHFFFAOYSA-N
Smiles	OCc1ccc(CO)cc1
InChI	InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

InChI Key

BWVAOONFBYYRHY-UHFFFAOYSA-N

Smiles

OCc1ccc(CO)cc1

InChI

InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

Property Name	Value
Molecular Formula	C8H10O2
Molecular Weight	138.07
AlogP	0.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H10O2

Molecular Weight

138.07

AlogP

0.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	589-29-7
NORMAN SUSDAT
FDA SRS	4919Q1C910
PubChem	11506
ChemSpider	11022.0

Resources

Reference

CAS NUMBER

589-29-7

NORMAN SUSDAT

FDA SRS

4919Q1C910

PubChem

11506

ChemSpider

11022.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,4-BENZENEDIMETHANOL

Structure

Physicochemical Descriptors

Cross References