EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1356SD6O2G

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1356SD6O2G


InChI Key	SHCYQUDTKWHARF-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccccc1C(=O)OC2OC(=O)c3ccccc23
InChI	InChI=1S/C17H12O6/c1-10(18)21-14-9-5-4-8-13(14)16(20)23-17-12-7-3-2-6-11(12)15(19)22-17/h2-9,17H,1H3

InChI Key

SHCYQUDTKWHARF-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccccc1C(=O)OC2OC(=O)c3ccccc23

InChI

InChI=1S/C17H12O6/c1-10(18)21-14-9-5-4-8-13(14)16(20)23-17-12-7-3-2-6-11(12)15(19)22-17/h2-9,17H,1H3

Property Name	Value
Molecular Formula	C17H12O6
Molecular Weight	312.06
AlogP	2.64
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	78.9
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H12O6

Molecular Weight

312.06

AlogP

2.64

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

78.9

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	66898-60-0
NORMAN SUSDAT
FDA SRS	1356SD6O2G

Resources

Reference

CAS NUMBER

66898-60-0

NORMAN SUSDAT

FDA SRS

1356SD6O2G

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

TALOSALATE

Structure

Physicochemical Descriptors

Cross References