EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3JDY6D4U8M
EPA CompTox	DTXSID40170493

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3JDY6D4U8M

EPA CompTox

DTXSID40170493


InChI Key	QJECYGRWVGWSQT-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc(OC(=O)C)c2ccccc2c1OC(=O)C
InChI	InChI=1S/C16H14O6/c1-9(17)20-14-8-15(21-10(2)18)16(22-11(3)19)13-7-5-4-6-12(13)14/h4-8H,1-3H3

InChI Key

QJECYGRWVGWSQT-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cc(OC(=O)C)c2ccccc2c1OC(=O)C

InChI

InChI=1S/C16H14O6/c1-9(17)20-14-8-15(21-10(2)18)16(22-11(3)19)13-7-5-4-6-12(13)14/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C16H14O6
Molecular Weight	302.08
AlogP	2.62
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	78.9
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14O6

Molecular Weight

302.08

AlogP

2.62

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

78.9

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1785-67-7
NORMAN SUSDAT
FDA SRS	3JDY6D4U8M
PubChem	74514
ChemSpider	67095.0

Resources

Reference

CAS NUMBER

1785-67-7

NORMAN SUSDAT

FDA SRS

3JDY6D4U8M

PubChem

74514

ChemSpider

67095.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NAPHTHALENE-1,2,4-TRIYL TRIACETATE

Structure

Physicochemical Descriptors

Cross References