EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50188483

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50188483


InChI Key	KQKCWHPANDHXPN-UHFFFAOYSA-N
Smiles	[Cl-].[Cl-].O=C(CCCN1CCCCC1)c1cc2c(cc1)c1c(C2)cc(cc1)C(=O)CCCN1CCCCC1.[H+].[H+]
InChI	InChI=1S/C31H40N2O2/c34-30(9-7-19-32-15-3-1-4-16-32)24-11-13-28-26(21-24)23-27-22-25(12-14-29(27)28)31(35)10-8-20-33-17-5-2-6-18-33/h11-14,21-22H,1-10,15-20,23H2

InChI Key

KQKCWHPANDHXPN-UHFFFAOYSA-N

Smiles

[Cl-].[Cl-].O=C(CCCN1CCCCC1)c1cc2c(cc1)c1c(C2)cc(cc1)C(=O)CCCN1CCCCC1.[H+].[H+]

InChI

InChI=1S/C31H40N2O2/c34-30(9-7-19-32-15-3-1-4-16-32)24-11-13-28-26(21-24)23-27-22-25(12-14-29(27)28)31(35)10-8-20-33-17-5-2-6-18-33/h11-14,21-22H,1-10,15-20,23H2

Property Name	Value
Molecular Formula	C31H40N2O2
Molecular Weight	472.31
AlogP	6.16
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	40.62
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C31H40N2O2

Molecular Weight

472.31

AlogP

6.16

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

40.62

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	34927-63-4
NORMAN SUSDAT
PubChem	160241
ChemSpider	140839.0

Resources

Reference

CAS NUMBER

34927-63-4

NORMAN SUSDAT

PubChem

160241

ChemSpider

140839.0

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

RMI 10233

Structure

Physicochemical Descriptors

Cross References