EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NML2DHF9LZ
EPA CompTox	DTXSID80190135

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NML2DHF9LZ

EPA CompTox

DTXSID80190135


InChI Key	VFQKAJVKZKHVPD-UHFFFAOYSA-N
Smiles	Oc1cc(O)c(cc1)C(=O)Cc1ccccc1
InChI	InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2

InChI Key

VFQKAJVKZKHVPD-UHFFFAOYSA-N

Smiles

Oc1cc(O)c(cc1)C(=O)Cc1ccccc1

InChI

InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2

Property Name	Value
Molecular Formula	C14H12O3
Molecular Weight	228.08
AlogP	2.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	57.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12O3

Molecular Weight

228.08

AlogP

2.52

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

57.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3669-41-8
NORMAN SUSDAT
FDA SRS	NML2DHF9LZ
PubChem	138005
ChemSpider	121649.0

Resources

Reference

CAS NUMBER

3669-41-8

NORMAN SUSDAT

FDA SRS

NML2DHF9LZ

PubChem

138005

ChemSpider

121649.0

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

BENZYL 2,4-DIHYDROXYPHENYL KETONE

Structure

Physicochemical Descriptors

Cross References