EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	38TL5Q9SM7
EPA CompTox	DTXSID30891322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

38TL5Q9SM7

EPA CompTox

DTXSID30891322


InChI Key	XFGCTBYTRMLWCB-QHTLQTAQSA-N
Smiles	C1CNC(=N[C@@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CN)CO)N)N
InChI	InChI=1S/C19H32N12O7/c20-3-9-14(34)28-10(5-26-19(23)38)15(35)31-12(8-1-2-24-18(22)30-8)17(37)25-4-7(21)13(33)29-11(6-32)16(36)27-9/h5,7-9,11-12,32H,1-4,6,20-21H2,(H,25,37)(H,27,36)(H,28,34)(H,29,33)(H,31,35)(H3,22,24,30)(H3,23,26,38)/b10-5-/t7-,8-,9-,11-,12-/m0/s1

InChI Key

XFGCTBYTRMLWCB-QHTLQTAQSA-N

Smiles

C1CNC(=N[C@@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=CNC(=O)N)/C(=O)N2)CN)CO)N)N

InChI

InChI=1S/C19H32N12O7/c20-3-9-14(34)28-10(5-26-19(23)38)15(35)31-12(8-1-2-24-18(22)30-8)17(37)25-4-7(21)13(33)29-11(6-32)16(36)27-9/h5,7-9,11-12,32H,1-4,6,20-21H2,(H,25,37)(H,27,36)(H,28,34)(H,29,33)(H,31,35)(H3,22,24,30)(H3,23,26,38)/b10-5-/t7-,8-,9-,11-,12-/m0/s1

Property Name	Value
Molecular Formula	C19H32N12O7
Molecular Weight	540.25
AlogP	-3.02
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	4.0
Polar Surface Area	339.24
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C19H32N12O7

Molecular Weight

540.25

AlogP

-3.02

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

4.0

Polar Surface Area

339.24

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	62639-89-8
NORMAN SUSDAT
FDA SRS	38TL5Q9SM7
PubChem	20055435
ChemSpider	16736851.0

Resources

Reference

CAS NUMBER

62639-89-8

NORMAN SUSDAT

FDA SRS

38TL5Q9SM7

PubChem

20055435

ChemSpider

16736851.0

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, 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

CAPREOMYCIN IIA

Structure

Physicochemical Descriptors

Cross References