EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NM39WU8OFM
EPA CompTox	DTXSID30897420

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NM39WU8OFM

EPA CompTox

DTXSID30897420


InChI Key	JDMUPRLRUUMCTL-VIFPVBQESA-N
Smiles	CC(C)(COP(=O)(O)O)[C@@H](O)/C(O)=N/CC/C(O)=N/CCS
InChI	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

InChI Key

JDMUPRLRUUMCTL-VIFPVBQESA-N

Smiles

CC(C)(COP(=O)(O)O)[C@@H](O)/C(O)=N/CC/C(O)=N/CCS

InChI

InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

Property Name	Value
Molecular Formula	C11H23N2O7PS
Molecular Weight	358.1
AlogP	0.72
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	152.17
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C11H23N2O7PS

Molecular Weight

358.1

AlogP

0.72

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

152.17

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2226-71-3
NORMAN SUSDAT
FDA SRS	NM39WU8OFM
PubChem	115254

Resources

Reference

CAS NUMBER

2226-71-3

NORMAN SUSDAT

FDA SRS

NM39WU8OFM

PubChem

115254

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

PHOSPHOPANTETHEINE

Structure

Physicochemical Descriptors

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