EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MDV94PFP33
EPA CompTox	DTXSID20191742

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MDV94PFP33

EPA CompTox

DTXSID20191742


InChI Key	QPHLRCUCFDXGLY-UHFFFAOYSA-N
Smiles	COc1cc(CO)cc(OC)c1OC
InChI	InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3

InChI Key

QPHLRCUCFDXGLY-UHFFFAOYSA-N

Smiles

COc1cc(CO)cc(OC)c1OC

InChI

InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(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	3840-31-1
NORMAN SUSDAT
FDA SRS	MDV94PFP33
PubChem	77449
ChemSpider	69858.0

Resources

Reference

CAS NUMBER

3840-31-1

NORMAN SUSDAT

FDA SRS

MDV94PFP33

PubChem

77449

ChemSpider

69858.0

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

3,4,5-TRIMETHOXYBENZYLIC ALCOHOL

Structure

Physicochemical Descriptors

Cross References