EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M832AIJ6HX
EPA CompTox	DTXSID5033674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M832AIJ6HX

EPA CompTox

DTXSID5033674


InChI Key	GTEXBOVBADJOQH-DUXPYHPUSA-N
Smiles	COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
InChI	InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+

InChI Key

GTEXBOVBADJOQH-DUXPYHPUSA-N

Smiles

COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+

Property Name	Value
Molecular Formula	C15H14O5
Molecular Weight	274.08
AlogP	2.27
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	53.99
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H14O5

Molecular Weight

274.08

AlogP

2.27

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

53.99

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	495-85-2
NORMAN SUSDAT
FDA SRS	M832AIJ6HX
PubChem	5899068
ChemSpider	4444889.0

Resources

Reference

CAS NUMBER

495-85-2

NORMAN SUSDAT

FDA SRS

M832AIJ6HX

PubChem

5899068

ChemSpider

4444889.0

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

METHYSTICIN

Structure

Physicochemical Descriptors

Cross References