EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2051974

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2051974


InChI Key	ULYAQFDBACQQGC-UHFFFAOYNA-N
Smiles	CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C30H42N2O2/c1-5-9-13-21(7-3)19-31-25-17-18-26(32-20-22(8-4)14-10-6-2)28-27(25)29(33)23-15-11-12-16-24(23)30(28)34/h11-12,15-18,21-22,31-32H,5-10,13-14,19-20H2,1-4H3/t21-,22+

InChI Key

ULYAQFDBACQQGC-UHFFFAOYNA-N

Smiles

CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C30H42N2O2/c1-5-9-13-21(7-3)19-31-25-17-18-26(32-20-22(8-4)14-10-6-2)28-27(25)29(33)23-15-11-12-16-24(23)30(28)34/h11-12,15-18,21-22,31-32H,5-10,13-14,19-20H2,1-4H3/t21-,22+

Property Name	Value
Molecular Formula	C30H42N2O2
Molecular Weight	462.32
AlogP	7.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	58.2
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H42N2O2

Molecular Weight

462.32

AlogP

7.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

58.2

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	29887-08-9
NORMAN SUSDAT
ChemSpider	163764.0

Resources

Reference

CAS NUMBER

29887-08-9

NORMAN SUSDAT

ChemSpider

163764.0

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

C.I.SOLVENT BLUE 58

Structure

Physicochemical Descriptors

Cross References