EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	944C4896N7
EPA CompTox	DTXSID50879809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

944C4896N7

EPA CompTox

DTXSID50879809


InChI Key	OOWDAVSZZOHOJT-ZVUQQYKTSA-N
Smiles	Cc1cc(ccc1NN=C2C=C(C=CC2=O)C3CCCCC3)C4(CCCCC4)c5ccc(NN=C6C=C(C=CC6=O)C7CCCCC7)c(C)c5
InChI	InChI=1S/C44H52N4O2/c1-30-26-36(18-20-38(30)45-47-40-28-34(16-22-42(40)49)32-12-6-3-7-13-32)44(24-10-5-11-25-44)37-19-21-39(31(2)27-37)46-48-41-29-35(17-23-43(41)50)33-14-8-4-9-15-33/h16-23,26-29,32-33,45-46H,3-15,24-25H2,1-2H3/b47-40+,48-41+

InChI Key

OOWDAVSZZOHOJT-ZVUQQYKTSA-N

Smiles

Cc1cc(ccc1NN=C2C=C(C=CC2=O)C3CCCCC3)C4(CCCCC4)c5ccc(NN=C6C=C(C=CC6=O)C7CCCCC7)c(C)c5

InChI

InChI=1S/C44H52N4O2/c1-30-26-36(18-20-38(30)45-47-40-28-34(16-22-42(40)49)32-12-6-3-7-13-32)44(24-10-5-11-25-44)37-19-21-39(31(2)27-37)46-48-41-29-35(17-23-43(41)50)33-14-8-4-9-15-33/h16-23,26-29,32-33,45-46H,3-15,24-25H2,1-2H3/b47-40+,48-41+

Property Name	Value
Molecular Formula	C44H52N4O2
Molecular Weight	668.41
AlogP	10.38
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	82.92
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C44H52N4O2

Molecular Weight

668.41

AlogP

10.38

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

82.92

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	6706-82-7
NORMAN SUSDAT
FDA SRS	944C4896N7
PubChem	6537797
ChemSpider	5020764.0

Resources

Reference

CAS NUMBER

6706-82-7

NORMAN SUSDAT

FDA SRS

944C4896N7

PubChem

6537797

ChemSpider

5020764.0

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

SOLVENT YELLOW 29

Structure

Physicochemical Descriptors

Cross References