EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VSQ538Z5GD
EPA CompTox	DTXSID70992680

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VSQ538Z5GD

EPA CompTox

DTXSID70992680


InChI Key	DGJVVEVPKPOLEV-UHFFFAOYSA-N
Smiles	OCC1=CC=C(OC)C(OC)=C1OC
InChI	InChI=1/C10H14O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3

InChI Key

DGJVVEVPKPOLEV-UHFFFAOYSA-N

Smiles

OCC1=CC=C(OC)C(OC)=C1OC

InChI

InChI=1/C10H14O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3

Property Name	Value
Molecular Formula	C10H14O4
Molecular Weight	198.09
AlogP	1.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	47.92
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14O4

Molecular Weight

198.09

AlogP

1.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

47.92

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	71989-96-3
NORMAN SUSDAT
FDA SRS	VSQ538Z5GD
PubChem	123571

Resources

Reference

CAS NUMBER

71989-96-3

NORMAN SUSDAT

FDA SRS

VSQ538Z5GD

PubChem

123571

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...

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Last update: Monday, 3 November 2025

2,3,4-TRIMETHOXYBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References