EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CBY43AY0TT
EPA CompTox	DTXSID60973983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CBY43AY0TT

EPA CompTox

DTXSID60973983


InChI Key	HITJFUSPLYBJPE-UHFFFAOYSA-N
Smiles	Oc1ccc(CCc2cc(O)cc(O)c2)cc1
InChI	InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

InChI Key

HITJFUSPLYBJPE-UHFFFAOYSA-N

Smiles

Oc1ccc(CCc2cc(O)cc(O)c2)cc1

InChI

InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

Property Name	Value
Molecular Formula	C14H14O3
Molecular Weight	230.09
AlogP	2.59
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	60.69
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H14O3

Molecular Weight

230.09

AlogP

2.59

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

60.69

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	58436-28-5
NORMAN SUSDAT
FDA SRS	CBY43AY0TT
PubChem	185914

Resources

Reference

CAS NUMBER

58436-28-5

NORMAN SUSDAT

FDA SRS

CBY43AY0TT

PubChem

185914

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

DIHYDRORESVERATROL

Structure

Physicochemical Descriptors

Cross References