EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60210365

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60210365


InChI Key	UXDBPOWEWOXJCE-DIPNUNPCSA-N
Smiles	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC
InChI	InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)/t37-/m1/s1

InChI Key

UXDBPOWEWOXJCE-DIPNUNPCSA-N

Smiles

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC

InChI

InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)/t37-/m1/s1

Property Name	Value
Molecular Formula	C37H78N1O6P1
Molecular Weight	663.56
AlogP	11.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	39.0
Polar Surface Area	100.24
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C37H78N1O6P1

Molecular Weight

663.56

AlogP

11.44

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

39.0

Polar Surface Area

100.24

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	61423-61-8
NORMAN SUSDAT
PubChem	6454188
ChemSpider	3337955.0

Resources

Reference

CAS NUMBER

61423-61-8

NORMAN SUSDAT

PubChem

6454188

ChemSpider

3337955.0

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

2-AMINOETHYL (R)-2,3-BIS(HEXADECYLOXY)PROPYL HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References