EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C4A4TVM56F
EPA CompTox	DTXSID60234667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C4A4TVM56F

EPA CompTox

DTXSID60234667


InChI Key	NGJOOUAZHCZCOW-WNCULLNHSA-N
Smiles	OC=1C=C(O)C2=C(OC(C3=CC=C4OC(OC4=C3)(C=5C=CC=CC5)C=6C=CC=CC6)C(O)C2)C1
InChI	InChI=1/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2

InChI Key

NGJOOUAZHCZCOW-WNCULLNHSA-N

Smiles

OC=1C=C(O)C2=C(OC(C3=CC=C4OC(OC4=C3)(C=5C=CC=CC5)C=6C=CC=CC6)C(O)C2)C1

InChI

InChI=1/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2

Property Name	Value
Molecular Formula	C28H22O6
Molecular Weight	454.14
AlogP	4.81
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	88.38
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H22O6

Molecular Weight

454.14

AlogP

4.81

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

88.38

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	85443-48-7
NORMAN SUSDAT
FDA SRS	C4A4TVM56F
PubChem	65639

Resources

Reference

CAS NUMBER

85443-48-7

NORMAN SUSDAT

FDA SRS

C4A4TVM56F

PubChem

65639

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

BENCIANOL

Structure

Physicochemical Descriptors

Cross References