EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QMXSCDIANZDPCU-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)Nc1nc2nc(n1)N(CCCCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(NC(C)(C)CC(C)(C)C)nc(n1)N(CCCCCCN2C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1
InChI	InChI=1S/C70H132N16/c1-59(2,3)47-69(23,24)77-53-71-55-75-56(72-53)84(50-41-63(11,12)80-64(13,14)42-50)36-32-28-30-34-38-86(52-45-67(19,20)82-68(21,22)46-52)58-74-54(78-70(25,26)48-60(4,5)6)73-57(76-58)85(51-43-65(15,16)81-66(17,18)44-51)37-33-29-27-31-35-83(55)49-39-61(7,8)79-62(9,10)40-49/h49-52,79-82H,27-48H2,1-26H3,(H,71,72,75,77)(H,73,74,76,78)

InChI Key

QMXSCDIANZDPCU-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)Nc1nc2nc(n1)N(CCCCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(NC(C)(C)CC(C)(C)C)nc(n1)N(CCCCCCN2C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1

InChI

InChI=1S/C70H132N16/c1-59(2,3)47-69(23,24)77-53-71-55-75-56(72-53)84(50-41-63(11,12)80-64(13,14)42-50)36-32-28-30-34-38-86(52-45-67(19,20)82-68(21,22)46-52)58-74-54(78-70(25,26)48-60(4,5)6)73-57(76-58)85(51-43-65(15,16)81-66(17,18)44-51)37-33-29-27-31-35-83(55)49-39-61(7,8)79-62(9,10)40-49/h49-52,79-82H,27-48H2,1-26H3,(H,71,72,75,77)(H,73,74,76,78)

Property Name	Value
Molecular Formula	C70H132N16
Molecular Weight	1197.08
AlogP	14.61
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	162.48
Heavy Atoms	86.0

Property Name

Value

Molecular Formula

C70H132N16

Molecular Weight

1197.08

AlogP

14.61

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

162.48

Heavy Atoms

86.0

Resources	Reference
NORMAN SUSDAT
PubChem	20768156

Resources

Reference

NORMAN SUSDAT

PubChem

20768156

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

CHIMASSORB 966

Structure

Physicochemical Descriptors

Cross References