EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54978VNA4T
EPA CompTox	DTXSID70202458

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54978VNA4T

EPA CompTox

DTXSID70202458


InChI Key	DIIBXMIIOQXTHW-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)OCc1cccc(COC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChI	InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3

InChI Key

DIIBXMIIOQXTHW-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)OCc1cccc(COC(=O)c2cc(OC)c(OC)c(OC)c2)n1

InChI

InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3

Property Name	Value
Molecular Formula	C27H29N1O10
Molecular Weight	527.18
AlogP	3.85
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	12.0
Polar Surface Area	120.87
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H29N1O10

Molecular Weight

527.18

AlogP

3.85

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

12.0

Polar Surface Area

120.87

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	54110-25-7
NORMAN SUSDAT
FDA SRS	54978VNA4T
PubChem	68711
ChemSpider	61962.0

Resources

Reference

CAS NUMBER

54110-25-7

NORMAN SUSDAT

FDA SRS

54978VNA4T

PubChem

68711

ChemSpider

61962.0

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

PIROZADIL

Structure

Physicochemical Descriptors

Cross References