EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20237619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20237619


InChI Key	TZIOWTSBLLCTJO-QFIHXRDCSA-N
Smiles	OC1Cc2c(O)cc(O)cc2OC1c1cc2c(OC(O2)(c2ccccc2)c2ccc(cc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C28H21NO8/c30-20-13-22(31)21-15-23(32)27(35-25(21)14-20)16-6-11-24-26(12-16)37-28(36-24,17-4-2-1-3-5-17)18-7-9-19(10-8-18)29(33)34/h1-14,23,27,30-32H,15H2/t23-,27+,28+/m1/s1

InChI Key

TZIOWTSBLLCTJO-QFIHXRDCSA-N

Smiles

OC1Cc2c(O)cc(O)cc2OC1c1cc2c(OC(O2)(c2ccccc2)c2ccc(cc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C28H21NO8/c30-20-13-22(31)21-15-23(32)27(35-25(21)14-20)16-6-11-24-26(12-16)37-28(36-24,17-4-2-1-3-5-17)18-7-9-19(10-8-18)29(33)34/h1-14,23,27,30-32H,15H2/t23-,27+,28+/m1/s1

Property Name	Value
Molecular Formula	C28H21N1O8
Molecular Weight	499.13
AlogP	4.72
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	131.52
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C28H21N1O8

Molecular Weight

499.13

AlogP

4.72

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

131.52

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	89329-12-4
NORMAN SUSDAT
PubChem	13279087
ChemSpider	21165333.0

Resources

Reference

CAS NUMBER

89329-12-4

NORMAN SUSDAT

PubChem

13279087

ChemSpider

21165333.0

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

(2R-TRANS)-3,4-DIHYDRO-2-(2-(4-NITROPHENYL)-2-PHENYL-1,3-BENZODIOXOL-5-YL)-2H-1-BENZOPYRAN-3,5,7-TRIOL

Structure

Physicochemical Descriptors

Cross References