EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GV8N1JTF53
EPA CompTox	DTXSID20190376

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GV8N1JTF53

EPA CompTox

DTXSID20190376


InChI Key	CWXBRVFPEIGVSF-UHFFFAOYSA-N
Smiles	COc1cc(OC)c(cc1OC)C(=O)c1ccccc1
InChI	InChI=1S/C16H16O4/c1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3

InChI Key

CWXBRVFPEIGVSF-UHFFFAOYSA-N

Smiles

COc1cc(OC)c(cc1OC)C(=O)c1ccccc1

InChI

InChI=1S/C16H16O4/c1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3

Property Name	Value
Molecular Formula	C16H16O4
Molecular Weight	272.1
AlogP	2.94
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	44.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H16O4

Molecular Weight

272.1

AlogP

2.94

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

44.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	36897-00-4
NORMAN SUSDAT
FDA SRS	GV8N1JTF53
PubChem	3015870
ChemSpider	33362.0

Resources

Reference

CAS NUMBER

36897-00-4

NORMAN SUSDAT

FDA SRS

GV8N1JTF53

PubChem

3015870

ChemSpider

33362.0

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

2,4,5-TRIMETHOXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References