EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2KR35TI2XV
EPA CompTox	DTXSID30175851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2KR35TI2XV

EPA CompTox

DTXSID30175851


InChI Key	WRFQRUBJBPLPAM-UHFFFAOYSA-N
Smiles	COc1c(O)ccc(c1)c1c(O)c(=O)c2c(o1)cc(O)cc2
InChI	InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3

InChI Key

WRFQRUBJBPLPAM-UHFFFAOYSA-N

Smiles

COc1c(O)ccc(c1)c1c(O)c(=O)c2c(o1)cc(O)cc2

InChI

InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3

Property Name	Value
Molecular Formula	C16H12O6
Molecular Weight	300.06
AlogP	2.59
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	100.13
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H12O6

Molecular Weight

300.06

AlogP

2.59

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

100.13

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	21511-25-1
NORMAN SUSDAT
FDA SRS	2KR35TI2XV
PubChem	5482101
ChemSpider	4587756.0

Resources

Reference

CAS NUMBER

21511-25-1

NORMAN SUSDAT

FDA SRS

2KR35TI2XV

PubChem

5482101

ChemSpider

4587756.0

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

GERALDOL

Structure

Physicochemical Descriptors

Cross References