EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90933439

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90933439


InChI Key	MLRIJUWUQTVDQE-MBJXGIAVSA-N
Smiles	OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O
InChI	InChI=1/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2

InChI Key

MLRIJUWUQTVDQE-MBJXGIAVSA-N

Smiles

OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O

InChI

InChI=1/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2

Property Name	Value
Molecular Formula	C14H20O6
Molecular Weight	284.13
AlogP	-0.95
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	99.38
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H20O6

Molecular Weight

284.13

AlogP

-0.95

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

99.38

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	14861-16-6
NORMAN SUSDAT
PubChem	84675

Resources

Reference

CAS NUMBER

14861-16-6

NORMAN SUSDAT

PubChem

84675

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

PHENETHYL ß-D-GALACTOPYRANOSIDE

Structure

Physicochemical Descriptors

Cross References