EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50241320

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50241320


InChI Key	NACLRLKJUHDKIR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1c(cccc1)c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1c(OCCCCCCCCCC)cccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C62H70N4O2/c1-3-5-7-9-11-13-15-33-47-67-55-45-31-29-43-53(55)61-63-59(51-39-25-19-26-40-51)60(52-41-27-20-28-42-52)66(61)62(54-44-30-32-46-56(54)68-48-34-16-14-12-10-8-6-4-2)64-57(49-35-21-17-22-36-49)58(65-62)50-37-23-18-24-38-50/h17-32,35-46H,3-16,33-34,47-48H2,1-2H3

InChI Key

NACLRLKJUHDKIR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1c(cccc1)c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1c(OCCCCCCCCCC)cccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C62H70N4O2/c1-3-5-7-9-11-13-15-33-47-67-55-45-31-29-43-53(55)61-63-59(51-39-25-19-26-40-51)60(52-41-27-20-28-42-52)66(61)62(54-44-30-32-46-56(54)68-48-34-16-14-12-10-8-6-4-2)64-57(49-35-21-17-22-36-49)58(65-62)50-37-23-18-24-38-50/h17-32,35-46H,3-16,33-34,47-48H2,1-2H3

Property Name	Value
Molecular Formula	C62H70N4O2
Molecular Weight	902.55
AlogP	16.57
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	27.0
Polar Surface Area	61.0
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C62H70N4O2

Molecular Weight

902.55

AlogP

16.57

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

27.0

Polar Surface Area

61.0

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	94266-15-6
NORMAN SUSDAT
PubChem	216411
ChemSpider	187580.0

Resources

Reference

CAS NUMBER

94266-15-6

NORMAN SUSDAT

PubChem

216411

ChemSpider

187580.0

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, 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

EINECS 304-420-8

Structure

Physicochemical Descriptors

Cross References