EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20167164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20167164


InChI Key	KRBBSLDXYDBFEC-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(cc(=O)c34)C(=O)OCC)cccc2o1
InChI	InChI=1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3

InChI Key

KRBBSLDXYDBFEC-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(cc(=O)c34)C(=O)OCC)cccc2o1

InChI

InChI=1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C27H24O11
Molecular Weight	524.13
AlogP	3.07
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	151.71
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H24O11

Molecular Weight

524.13

AlogP

3.07

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

151.71

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	16150-45-1
NORMAN SUSDAT
PubChem	204318
ChemSpider	176977.0

Resources

Reference

CAS NUMBER

16150-45-1

NORMAN SUSDAT

PubChem

204318

ChemSpider

176977.0

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

CROMOPHENE

Structure

Physicochemical Descriptors

Cross References