EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10576509

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10576509


InChI Key	USMNSMARSHDGHN-UHFFFAOYSA-P
Smiles	C[n+]1ccc(C=Cc2ccc(Nc3nc(Nc4ccc(C=Cc5cc[n+](C)cc5)cc4)nc(n3)N(CCO)C(Cl)C(O)Cl)cc2)cc1
InChI	InChI=1S/C35H34Cl2N8O2/c1-43-19-15-27(16-20-43)5-3-25-7-11-29(12-8-25)38-33-40-34(42-35(41-33)45(23-24-46)31(36)32(37)47)39-30-13-9-26(10-14-30)4-6-28-17-21-44(2)22-18-28/h3-22,31-32,46-47H,23-24H2,1-2H3/p+2

InChI Key

USMNSMARSHDGHN-UHFFFAOYSA-P

Smiles

C[n+]1ccc(C=Cc2ccc(Nc3nc(Nc4ccc(C=Cc5cc[n+](C)cc5)cc4)nc(n3)N(CCO)C(Cl)C(O)Cl)cc2)cc1

InChI

InChI=1S/C35H34Cl2N8O2/c1-43-19-15-27(16-20-43)5-3-25-7-11-29(12-8-25)38-33-40-34(42-35(41-33)45(23-24-46)31(36)32(37)47)39-30-13-9-26(10-14-30)4-6-28-17-21-44(2)22-18-28/h3-22,31-32,46-47H,23-24H2,1-2H3/p+2

Property Name	Value
Molecular Formula	C35H35Cl2N8O2
Molecular Weight	670.23
AlogP	2.0
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	116.79
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C35H35Cl2N8O2

Molecular Weight

670.23

AlogP

2.0

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

116.79

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	123333-83-5
NORMAN SUSDAT
PubChem	76543313

Resources

Reference

CAS NUMBER

123333-83-5

NORMAN SUSDAT

PubChem

76543313

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

TETRACOSANEDIOYL DICHLORIDE

Structure

Physicochemical Descriptors

Cross References