EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form
UNII	SX3EL59QD8
EPA CompTox	DTXSID80189620

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form

UNII

SX3EL59QD8

EPA CompTox

DTXSID80189620


InChI Key	QQQCWVDPMPFUGF-UHFFFAOYSA-N
Smiles	COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3
InChI	InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3

InChI Key

QQQCWVDPMPFUGF-UHFFFAOYSA-N

Smiles

COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3

InChI

InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3

Property Name	Value
Molecular Formula	C16H14O4
Molecular Weight	270.09
AlogP	3.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H14O4

Molecular Weight

270.09

AlogP

3.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	36052-37-6
NORMAN SUSDAT
FDA SRS	SX3EL59QD8
PubChem	4053302

Resources

Reference

CAS NUMBER

36052-37-6

NORMAN SUSDAT

FDA SRS

SX3EL59QD8

PubChem

4053302

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

ALPINETIN

Structure

Physicochemical Descriptors

Cross References