EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HE802C2TFR
EPA CompTox	DTXSID201307601

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HE802C2TFR

EPA CompTox

DTXSID201307601


InChI Key	KLFKZIQAIPDJCW-HTIIIDOHSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34?,35-/m0/s1

InChI Key

KLFKZIQAIPDJCW-HTIIIDOHSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34?,35-/m0/s1

Property Name	Value
Molecular Formula	C38H74N1O10P1
Molecular Weight	735.51
AlogP	9.95
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	38.0
Polar Surface Area	171.68
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C38H74N1O10P1

Molecular Weight

735.51

AlogP

9.95

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

38.0

Polar Surface Area

171.68

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	3036-82-6
NORMAN SUSDAT
FDA SRS	HE802C2TFR

Resources

Reference

CAS NUMBER

3036-82-6

NORMAN SUSDAT

FDA SRS

HE802C2TFR

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

DIPALMITOYLPHOSPHATIDYLSERINE

Structure

Physicochemical Descriptors

Cross References