EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10185594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10185594


InChI Key	IBXGFBZQOYTDGC-UHFFFAOYSA-N
Smiles	O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CC
InChI	InChI=1/C18H28N6O12P2S/c1-2-12(26)39-6-4-20-11(25)3-5-33-38(31,32)34-7-10-15(36-37(28,29)30)14(27)18(35-10)24-9-23-13-16(19)21-8-22-17(13)24/h8-10,14-15,18,27H,2-7H2,1H3,(H,20,25)(H,31,32)(H2,19,21,22)(H2,28,29,30)

InChI Key

IBXGFBZQOYTDGC-UHFFFAOYSA-N

Smiles

O=C(SCCNC(=O)CCOP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CC

InChI

InChI=1/C18H28N6O12P2S/c1-2-12(26)39-6-4-20-11(25)3-5-33-38(31,32)34-7-10-15(36-37(28,29)30)14(27)18(35-10)24-9-23-13-16(19)21-8-22-17(13)24/h8-10,14-15,18,27H,2-7H2,1H3,(H,20,25)(H,31,32)(H2,19,21,22)(H2,28,29,30)

Property Name	Value
Molecular Formula	C18H28N6O12P2S
Molecular Weight	614.1
AlogP	0.29
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	271.26
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C18H28N6O12P2S

Molecular Weight

614.1

AlogP

0.29

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

271.26

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	317-66-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

317-66-8

NORMAN SUSDAT

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

S-PROPIONYLCOENZYME A

Structure

Physicochemical Descriptors

Cross References