EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SCY1S10OK4
EPA CompTox	DTXSID40873154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SCY1S10OK4

EPA CompTox

DTXSID40873154


InChI Key	JDJPNKPFDDUBFV-UHFFFAOYSA-N
Smiles	CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1
InChI	InChI=1/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

InChI Key

JDJPNKPFDDUBFV-UHFFFAOYSA-N

Smiles

CC(C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1

InChI

InChI=1/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

Property Name	Value
Molecular Formula	C15H14O4
Molecular Weight	258.09
AlogP	2.79
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	77.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H14O4

Molecular Weight

258.09

AlogP

2.79

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

77.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	21255-69-6
NORMAN SUSDAT
FDA SRS	SCY1S10OK4

Resources

Reference

CAS NUMBER

21255-69-6

NORMAN SUSDAT

FDA SRS

SCY1S10OK4

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

O-DESMETHYLANGOLENSIN

Structure

Physicochemical Descriptors

Cross References