EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10864776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10864776


InChI Key	BOXWYFMLXRETMW-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=C(Cl)C=C1)C(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC(C(=O)NC4=CC=C(Cl)C=C4)C(=O)C)C(OC)=C3)C(=O)C
InChI	InChI=1/C34H30Cl2N6O6/c1-19(43)31(33(45)37-25-11-7-23(35)8-12-25)41-39-27-15-5-21(17-29(27)47-3)22-6-16-28(30(18-22)48-4)40-42-32(20(2)44)34(46)38-26-13-9-24(36)10-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

InChI Key

BOXWYFMLXRETMW-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=C(Cl)C=C1)C(N=NC=2C=CC(=CC2OC)C3=CC=C(N=NC(C(=O)NC4=CC=C(Cl)C=C4)C(=O)C)C(OC)=C3)C(=O)C

InChI

InChI=1/C34H30Cl2N6O6/c1-19(43)31(33(45)37-25-11-7-23(35)8-12-25)41-39-27-15-5-21(17-29(27)47-3)22-6-16-28(30(18-22)48-4)40-42-32(20(2)44)34(46)38-26-13-9-24(36)10-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

Property Name	Value
Molecular Formula	C34H30Cl2N6O6
Molecular Weight	688.16
AlogP	8.04
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	160.24
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C34H30Cl2N6O6

Molecular Weight

688.16

AlogP

8.04

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

160.24

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	17453-73-5
NORMAN SUSDAT
PubChem	86570

Resources

Reference

CAS NUMBER

17453-73-5

NORMAN SUSDAT

PubChem

86570

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...

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Last update: Monday, 3 November 2025

2,2'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(4-CHLOROPHENYL)-3-OXOBUTYRAMIDE]

Structure

Physicochemical Descriptors

Cross References