EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30199259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30199259


InChI Key	NMBXMBCZBXUXAM-UHFFFAOYSA-N
Smiles	CCCCNC1(CCCCC1)P(=O)(OCCCC)OCCCC
InChI	InChI=1S/C18H38NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h19H,4-17H2,1-3H3

InChI Key

NMBXMBCZBXUXAM-UHFFFAOYSA-N

Smiles

CCCCNC1(CCCCC1)P(=O)(OCCCC)OCCCC

InChI

InChI=1S/C18H38NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h19H,4-17H2,1-3H3

Property Name	Value
Molecular Formula	C18H38N1O3P1
Molecular Weight	347.26
AlogP	5.86
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	47.56
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H38N1O3P1

Molecular Weight

347.26

AlogP

5.86

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

47.56

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	51249-05-9
NORMAN SUSDAT
PubChem	39966
ChemSpider	36543.0

Resources

Reference

CAS NUMBER

51249-05-9

NORMAN SUSDAT

PubChem

39966

ChemSpider

36543.0

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...

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Last update: Monday, 3 November 2025

1-(BUTYLAMINO)CYCLOHEXYLPHOSPHONIC ACID DIBUTYL ESTER

Structure

Physicochemical Descriptors

Cross References