EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6KS3LS0D4F
EPA CompTox	DTXSID6040587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6KS3LS0D4F

EPA CompTox

DTXSID6040587


InChI Key	CDRPUGZCRXZLFL-OWOJBTEDSA-N
Smiles	C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O
InChI	InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

InChI Key

CDRPUGZCRXZLFL-OWOJBTEDSA-N

Smiles

C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O

InChI

InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

Property Name	Value
Molecular Formula	C14H12O4
Molecular Weight	244.07
AlogP	2.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	80.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12O4

Molecular Weight

244.07

AlogP

2.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

80.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	10083-24-6
NORMAN SUSDAT
FDA SRS	6KS3LS0D4F
PubChem	667639
ChemSpider	4648.0

Resources

Reference

CAS NUMBER

10083-24-6

NORMAN SUSDAT

FDA SRS

6KS3LS0D4F

PubChem

667639

ChemSpider

4648.0

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

PICEATANNOL

Structure

Physicochemical Descriptors

Cross References