EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S599NXL75W
EPA CompTox	DTXSID50233346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S599NXL75W

EPA CompTox

DTXSID50233346


InChI Key	RXRCNOIPYFJQPE-UHFFFAOYSA-N
Smiles	Oc1ccccc1C(=O)OCCCOC(=O)c1ccccc1O
InChI	InChI=1S/C17H16O6/c18-14-8-3-1-6-12(14)16(20)22-10-5-11-23-17(21)13-7-2-4-9-15(13)19/h1-4,6-9,18-19H,5,10-11H2

InChI Key

RXRCNOIPYFJQPE-UHFFFAOYSA-N

Smiles

Oc1ccccc1C(=O)OCCCOC(=O)c1ccccc1O

InChI

InChI=1S/C17H16O6/c18-14-8-3-1-6-12(14)16(20)22-10-5-11-23-17(21)13-7-2-4-9-15(13)19/h1-4,6-9,18-19H,5,10-11H2

Property Name	Value
Molecular Formula	C17H16O6
Molecular Weight	316.09
AlogP	2.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	93.06
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H16O6

Molecular Weight

316.09

AlogP

2.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

93.06

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84370-82-1
NORMAN SUSDAT
FDA SRS	S599NXL75W
PubChem	7503587
ChemSpider	5821979.0

Resources

Reference

CAS NUMBER

84370-82-1

NORMAN SUSDAT

FDA SRS

S599NXL75W

PubChem

7503587

ChemSpider

5821979.0

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

1,3-PROPANEDIYL DISALICYLATE

Structure

Physicochemical Descriptors

Cross References