EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80170371

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80170371


InChI Key	RKRLWZJUPQYOQF-UHFFFAOYSA-N
Smiles	OCCOC(=O)c1cc(C(=O)OCCO)c(cc1)C(=O)OCCO
InChI	InChI=1S/C15H18O9/c16-3-6-22-13(19)10-1-2-11(14(20)23-7-4-17)12(9-10)15(21)24-8-5-18/h1-2,9,16-18H,3-8H2

InChI Key

RKRLWZJUPQYOQF-UHFFFAOYSA-N

Smiles

OCCOC(=O)c1cc(C(=O)OCCO)c(cc1)C(=O)OCCO

InChI

InChI=1S/C15H18O9/c16-3-6-22-13(19)10-1-2-11(14(20)23-7-4-17)12(9-10)15(21)24-8-5-18/h1-2,9,16-18H,3-8H2

Property Name	Value
Molecular Formula	C15H18O9
Molecular Weight	342.1
AlogP	-0.87
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	139.59
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H18O9

Molecular Weight

342.1

AlogP

-0.87

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

139.59

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	17773-18-1
NORMAN SUSDAT
PubChem	87301
ChemSpider	78751.0

Resources

Reference

CAS NUMBER

17773-18-1

NORMAN SUSDAT

PubChem

87301

ChemSpider

78751.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TRIS(2-HYDROXYETHYL) BENZENE-1,2,4-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References