EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8HZ66C4M8A
EPA CompTox	DTXSID2067452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8HZ66C4M8A

EPA CompTox

DTXSID2067452


InChI Key	RSEDMFBYNDMBTA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1
InChI	InChI=1S/C29H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-26(20-18-23)30-29(32)27-21-24-15-12-13-16-25(24)22-28(27)31/h12-13,15-22,31H,2-11,14H2,1H3,(H,30,32)

InChI Key

RSEDMFBYNDMBTA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1

InChI

InChI=1S/C29H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-26(20-18-23)30-29(32)27-21-24-15-12-13-16-25(24)22-28(27)31/h12-13,15-22,31H,2-11,14H2,1H3,(H,30,32)

Property Name	Value
Molecular Formula	C29H37N1O2
Molecular Weight	431.28
AlogP	8.26
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	49.33
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H37N1O2

Molecular Weight

431.28

AlogP

8.26

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

49.33

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	29246-97-7
NORMAN SUSDAT
FDA SRS	8HZ66C4M8A
PubChem	121800
ChemSpider	108672.0

Resources

Reference

CAS NUMBER

29246-97-7

NORMAN SUSDAT

FDA SRS

8HZ66C4M8A

PubChem

121800

ChemSpider

108672.0

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

2-NAPHTHALENECARBOXAMIDE, N-(4-DODECYLPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References