EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6QFT32LJQ3
EPA CompTox	DTXSID7060542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6QFT32LJQ3

EPA CompTox

DTXSID7060542


InChI Key	RMKYMNRQXYPJHL-UHFFFAOYSA-N
Smiles	CCOCCOC(=O)c1ccccc1C(=O)OCCOCC
InChI	InChI=1S/C16H22O6/c1-3-19-9-11-21-15(17)13-7-5-6-8-14(13)16(18)22-12-10-20-4-2/h5-8H,3-4,9-12H2,1-2H3

InChI Key

RMKYMNRQXYPJHL-UHFFFAOYSA-N

Smiles

CCOCCOC(=O)c1ccccc1C(=O)OCCOCC

InChI

InChI=1S/C16H22O6/c1-3-19-9-11-21-15(17)13-7-5-6-8-14(13)16(18)22-12-10-20-4-2/h5-8H,3-4,9-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H22O6
Molecular Weight	310.14
AlogP	2.07
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	71.06
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H22O6

Molecular Weight

310.14

AlogP

2.07

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

71.06

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	605-54-9
NORMAN SUSDAT
FDA SRS	6QFT32LJQ3
PubChem	69060
ChemSpider	62281.0

Resources

Reference

CAS NUMBER

605-54-9

NORMAN SUSDAT

FDA SRS

6QFT32LJQ3

PubChem

69060

ChemSpider

62281.0

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

1,2-BENZENEDICARBOXYLIC ACID, BIS(2-ETHOXYETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References