EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2B562K7K56

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2B562K7K56


InChI Key	CMPCNRFIRDPVAN-UHFFFAOYSA-N
Smiles	CSCC(O)COc1cccc2OC(=CC(=O)c12)C(O)=O
InChI	InChI=1S/C14H14O6S/c1-21-7-8(15)6-19-10-3-2-4-11-13(10)9(16)5-12(20-11)14(17)18/h2-5,8,15H,6-7H2,1H3,(H,17,18)

InChI Key

CMPCNRFIRDPVAN-UHFFFAOYSA-N

Smiles

CSCC(O)COc1cccc2OC(=CC(=O)c12)C(O)=O

InChI

InChI=1S/C14H14O6S/c1-21-7-8(15)6-19-10-3-2-4-11-13(10)9(16)5-12(20-11)14(17)18/h2-5,8,15H,6-7H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C14H14O6S1
Molecular Weight	310.05
AlogP	1.59
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	96.97
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H14O6S1

Molecular Weight

310.05

AlogP

1.59

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

96.97

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	77005-28-8
NORMAN SUSDAT
FDA SRS	2B562K7K56

Resources

Reference

CAS NUMBER

77005-28-8

NORMAN SUSDAT

FDA SRS

2B562K7K56

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

TEXACROMIL

Structure

Physicochemical Descriptors

Cross References