EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HXS259UWKW
EPA CompTox	DTXSID30869521

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HXS259UWKW

EPA CompTox

DTXSID30869521


InChI Key	RBKASMJPSJDQKY-RBFSKHHSSA-N
Smiles	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChI	InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1

InChI Key

RBKASMJPSJDQKY-RBFSKHHSSA-N

Smiles

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1

InChI

InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1

Property Name	Value
Molecular Formula	C38H52N6O2
Molecular Weight	624.42
AlogP	5.46
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	72.88
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H52N6O2

Molecular Weight

624.42

AlogP

5.46

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

72.88

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	110101-66-1
NORMAN SUSDAT
FDA SRS	HXS259UWKW
PubChem	104903

Resources

Reference

CAS NUMBER

110101-66-1

NORMAN SUSDAT

FDA SRS

HXS259UWKW

PubChem

104903

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

U-74006F

Structure

Physicochemical Descriptors

Cross References