EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ATS7VD357P
EPA CompTox	DTXSID80219178

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ATS7VD357P

EPA CompTox

DTXSID80219178


InChI Key	NYUOYBBDYFPVSL-UHFFFAOYSA-N
Smiles	OC(=O)c1c2OCCOc2c(OCc2ccccc2)cc1
InChI	InChI=1S/C16H14O5/c17-16(18)12-6-7-13(15-14(12)19-8-9-20-15)21-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,17,18)

InChI Key

NYUOYBBDYFPVSL-UHFFFAOYSA-N

Smiles

OC(=O)c1c2OCCOc2c(OCc2ccccc2)cc1

InChI

InChI=1S/C16H14O5/c17-16(18)12-6-7-13(15-14(12)19-8-9-20-15)21-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,17,18)

Property Name	Value
Molecular Formula	C16H14O5
Molecular Weight	286.08
AlogP	2.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	64.99
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H14O5

Molecular Weight

286.08

AlogP

2.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

64.99

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	69114-85-8
NORMAN SUSDAT
FDA SRS	ATS7VD357P
PubChem	13020411
ChemSpider	15235096.0

Resources

Reference

CAS NUMBER

69114-85-8

NORMAN SUSDAT

FDA SRS

ATS7VD357P

PubChem

13020411

ChemSpider

15235096.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

8-BENZYLOXY-2,3-DIHYDRO-1,4-BENZODIOXIN-5-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References