EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O86O9BO8DJ
EPA CompTox	DTXSID30212891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O86O9BO8DJ

EPA CompTox

DTXSID30212891


InChI Key	DSRPTFIZJVCPPS-UHFFFAOYSA-N
Smiles	COC(=O)c1c(OC)ccc(c1)S(=O)(=O)C
InChI	InChI=1S/C10H12O5S/c1-14-9-5-4-7(16(3,12)13)6-8(9)10(11)15-2/h4-6H,1-3H3

InChI Key

DSRPTFIZJVCPPS-UHFFFAOYSA-N

Smiles

COC(=O)c1c(OC)ccc(c1)S(=O)(=O)C

InChI

InChI=1S/C10H12O5S/c1-14-9-5-4-7(16(3,12)13)6-8(9)10(11)15-2/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C10H12O5S1
Molecular Weight	244.04
AlogP	0.89
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	69.67
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H12O5S1

Molecular Weight

244.04

AlogP

0.89

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

69.67

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	63484-12-8
NORMAN SUSDAT
FDA SRS	O86O9BO8DJ
PubChem	6454622
ChemSpider	4956933.0

Resources

Reference

CAS NUMBER

63484-12-8

NORMAN SUSDAT

FDA SRS

O86O9BO8DJ

PubChem

6454622

ChemSpider

4956933.0

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

METHYL 5-MESYL-O-ANISATE

Structure

Physicochemical Descriptors

Cross References